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SeaWolf-AI commited on 3 days ago

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98be852

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1 Parent(s): fc23fc4

boards: add 14 boards (GPCR 6, anti-infective 2, ADMET 6)

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Files changed (30) hide show

board_meta.json +144 -88
categories.json +180 -142
data/a2a_card.json +43 -0
data/a2a_test.json +1 -0
data/bsubtilis_card.json +46 -0
data/bsubtilis_test.json +0 -0
data/caco2_card.json +46 -0
data/caco2_test.json +0 -0
data/cb1_card.json +43 -0
data/cb1_test.json +1 -0
data/d2_card.json +43 -0
data/d2_test.json +1 -0
data/halflife_card.json +46 -0
data/halflife_test.json +0 -0
data/ht2a_card.json +43 -0
data/ht2a_test.json +1 -0
data/kappaopioid_card.json +43 -0
data/kappaopioid_test.json +1 -0
data/ld50_card.json +46 -0
data/ld50_test.json +0 -0
data/logp_card.json +46 -0
data/logp_test.json +0 -0
data/malaria_card.json +43 -0
data/malaria_test.json +0 -0
data/muopioid_card.json +43 -0
data/muopioid_test.json +1 -0
data/ppb_card.json +46 -0
data/ppb_test.json +0 -0
data/vdss_card.json +46 -0
data/vdss_test.json +0 -0

board_meta.json CHANGED Viewed

@@ -1,89 +1,145 @@
-{
- "note": "부문 이름만으로는 무엇을 재는지 알 수 없다. 표적 기호는 이 분야 사람에게만 읽힌다.",
- "boards": {
-  "hERG": {
-   "ko": "심장독성 — 칼륨채널 차단",
-   "en": "Cardiotoxicity — hERG channel block"
-  },
-  "Solubility": {
-   "ko": "수용해도 — 물에 녹는 정도",
-   "en": "Aqueous solubility"
-  },
-  "Withdrawal": {
-   "ko": "시판 후 퇴출 판정",
-   "en": "Post-marketing withdrawal"
-  },
-  "Phenotype": {
-   "ko": "세포 형태 변화 — 구조만 보고 예측",
-   "en": "Cell morphology response from structure alone"
-  },
-  "CYP3A4": {
-   "ko": "대사 저해 — 약물 상호작용 최대 원인",
-   "en": "CYP3A4 inhibition — main cause of drug interaction"
-  },
-  "CYP2D6": {
-   "ko": "대사 저해 — 개인차가 큰 효소",
-   "en": "CYP2D6 inhibition — highly polymorphic enzyme"
-  },
-  "CYP2C9": {
-   "ko": "대사 저해 — 와파린 계열",
-   "en": "CYP2C9 inhibition — warfarin class"
-  },
-  "EGFR": {
-   "ko": "폐암 표적 — 상피성장인자 수용체",
-   "en": "Lung cancer target — EGF receptor"
-  },
-  "JAK2": {
-   "ko": "골수증식질환 표적",
-   "en": "Myeloproliferative disease target"
-  },
-  "PI3Ka": {
-   "ko": "종양 신호전달 표적",
-   "en": "Tumour signalling target"
-  },
-  "FLT3": {
-   "ko": "급성골수백혈병 표적",
-   "en": "Acute myeloid leukaemia target"
-  },
-  "VEGFR2": {
-   "ko": "혈관신생 표적 — 종양 혈관 차단",
-   "en": "Angiogenesis target"
-  },
-  "CDK2": {
-   "ko": "세포주기 표적",
-   "en": "Cell cycle target"
-  },
-  "HER2": {
-   "ko": "유방암 표적",
-   "en": "Breast cancer target"
-  },
-  "ABL1": {
-   "ko": "만성골수백혈병 표적",
-   "en": "Chronic myeloid leukaemia target"
-  },
-  "BRAF": {
-   "ko": "흑색종 표적",
-   "en": "Melanoma target"
-  },
-  "KIT": {
-   "ko": "위장관기질종양 표적",
-   "en": "GIST target"
-  },
-  "ALK": {
-   "ko": "폐암 융합 표적",
-   "en": "Lung cancer fusion target"
-  },
-  "AChE": {
-   "ko": "알츠하이머 표적 — 아세틸콜린 분해효소",
-   "en": "Alzheimer target — acetylcholinesterase"
-  },
-  "MAOB": {
-   "ko": "파킨슨 표적 — 모노아민 산화효소 B",
-   "en": "Parkinson target — monoamine oxidase B"
-  },
-  "COX2": {
-   "ko": "소염진통 표적",
-   "en": "Anti-inflammatory target"
-  }
- }
 }

+{
+ "note": "부문 이름만으로는 무엇을 재는지 알 수 없다. 표적 기호는 이 분야 사람에게만 읽힌다.",
+ "boards": {
+  "hERG": {
+   "ko": "심장독성 — 칼륨채널 차단",
+   "en": "Cardiotoxicity — hERG channel block"
+  },
+  "Solubility": {
+   "ko": "수용해도 — 물에 녹는 정도",
+   "en": "Aqueous solubility"
+  },
+  "Withdrawal": {
+   "ko": "시판 후 퇴출 판정",
+   "en": "Post-marketing withdrawal"
+  },
+  "Phenotype": {
+   "ko": "세포 형태 변화 — 구조만 보고 예측",
+   "en": "Cell morphology response from structure alone"
+  },
+  "CYP3A4": {
+   "ko": "대사 저해 — 약물 상호작용 최대 원인",
+   "en": "CYP3A4 inhibition — main cause of drug interaction"
+  },
+  "CYP2D6": {
+   "ko": "대사 저해 — 개인차가 큰 효소",
+   "en": "CYP2D6 inhibition — highly polymorphic enzyme"
+  },
+  "CYP2C9": {
+   "ko": "대사 저해 — 와파린 계열",
+   "en": "CYP2C9 inhibition — warfarin class"
+  },
+  "EGFR": {
+   "ko": "폐암 표적 — 상피성장인자 수용체",
+   "en": "Lung cancer target — EGF receptor"
+  },
+  "JAK2": {
+   "ko": "골수증식질환 표적",
+   "en": "Myeloproliferative disease target"
+  },
+  "PI3Ka": {
+   "ko": "종양 신호전달 표적",
+   "en": "Tumour signalling target"
+  },
+  "FLT3": {
+   "ko": "급성골수백혈병 표적",
+   "en": "Acute myeloid leukaemia target"
+  },
+  "VEGFR2": {
+   "ko": "혈관신생 표적 — 종양 혈관 차단",
+   "en": "Angiogenesis target"
+  },
+  "CDK2": {
+   "ko": "세포주기 표적",
+   "en": "Cell cycle target"
+  },
+  "HER2": {
+   "ko": "유방암 표적",
+   "en": "Breast cancer target"
+  },
+  "ABL1": {
+   "ko": "만성골수백혈병 표적",
+   "en": "Chronic myeloid leukaemia target"
+  },
+  "BRAF": {
+   "ko": "흑색종 표적",
+   "en": "Melanoma target"
+  },
+  "KIT": {
+   "ko": "위장관기질종양 표적",
+   "en": "GIST target"
+  },
+  "ALK": {
+   "ko": "폐암 융합 표적",
+   "en": "Lung cancer fusion target"
+  },
+  "AChE": {
+   "ko": "알츠하이머 표적 — 아세틸콜린 분해효소",
+   "en": "Alzheimer target — acetylcholinesterase"
+  },
+  "MAOB": {
+   "ko": "파킨슨 표적 — 모노아민 산화효소 B",
+   "en": "Parkinson target — monoamine oxidase B"
+  },
+  "COX2": {
+   "ko": "소염진통 표적",
+   "en": "Anti-inflammatory target"
+  },
+  "LogP": {
+   "ko": "친유성 — 기름과 물 사이 분배",
+   "en": "Lipophilicity — octanol/water partition"
+  },
+  "Caco2": {
+   "ko": "장 흡수 — 세포층 투과 속도",
+   "en": "Intestinal absorption — monolayer permeability"
+  },
+  "PPB": {
+   "ko": "혈장단백결합 — 유리 약물 비율을 정한다",
+   "en": "Plasma protein binding — sets the free fraction"
+  },
+  "Vdss": {
+   "ko": "분포용적 — 조직으로 얼마나 퍼지나",
+   "en": "Volume of distribution — tissue partitioning"
+  },
+  "HalfLife": {
+   "ko": "반감기 — 몸에 얼마나 머무나",
+   "en": "Half-life — how long it stays in the body"
+  },
+  "D2": {
+   "ko": "조현병·파킨슨 표적 — 도파민 D2",
+   "en": "Schizophrenia and Parkinson target — dopamine D2"
+  },
+  "MuOpioid": {
+   "ko": "진통 표적 — 뮤 오피오이드 수용체",
+   "en": "Analgesia target — mu opioid receptor"
+  },
+  "KappaOpioid": {
+   "ko": "비중독성 진통 후보 — 카파 오피오이드",
+   "en": "Non-addictive analgesia — kappa opioid receptor"
+  },
+  "A2A": {
+   "ko": "파킨슨·면역항암 표적 — 아데노신 A2A",
+   "en": "Parkinson and immuno-oncology target — adenosine A2A"
+  },
+  "HT2A": {
+   "ko": "항정신병 표적 — 세로토닌 5-HT2A",
+   "en": "Antipsychotic target — serotonin 5-HT2A"
+  },
+  "CB1": {
+   "ko": "칸나비노이드 CB1 수용체",
+   "en": "Cannabinoid CB1 receptor"
+  },
+  "Malaria": {
+   "ko": "말라리아 원충 사멸 — 적혈구내 단계",
+   "en": "Malaria parasite kill — blood stage"
+  },
+  "BSubtilis": {
+   "ko": "그람양성균 사멸 — 전세포 판정",
+   "en": "Gram-positive kill — whole-cell readout"
+  },
+  "LD50": {
+   "ko": "급성독성 — 치사량",
+   "en": "Acute toxicity — lethal dose"
+  }
+ }
 }

categories.json CHANGED Viewed

@@ -1,143 +1,181 @@
-{
- "spec": "v1.1",
- "categories": [
-  {
-   "id": "A",
-   "name": "흡수",
-   "en": "Absorption",
-   "icon": "🫗",
-   "desc": "먹은 약이 몸 안으로 들어오는가",
-   "planned": 8,
-   "boards": [
-    "Solubility"
-   ],
-   "desc_en": "Whether an orally dosed compound enters the body at all"
-  },
-  {
-   "id": "D",
-   "name": "분포",
-   "en": "Distribution",
-   "icon": "🩸",
-   "desc": "혈액 단백질에 붙는가 · 뇌까지 가는가",
-   "planned": 5,
-   "boards": [],
-   "desc_en": "Binding to plasma protein; passage across the blood-brain barrier"
-  },
-  {
-   "id": "M",
-   "name": "대사",
-   "en": "Metabolism",
-   "icon": "🔥",
-   "desc": "간에서 얼마나 빨리 사라지는가 · 어떤 효소가 건드리는가",
-   "planned": 7,
-   "boards": [
-    "CYP3A4",
-    "CYP2D6",
-    "CYP2C9"
-   ],
-   "desc_en": "How quickly the liver clears it, and which enzymes act on it"
-  },
-  {
-   "id": "E",
-   "name": "배설",
-   "en": "Excretion",
-   "icon": "💧",
-   "desc": "몸 밖으로 언제 나가는가",
-   "planned": 2,
-   "boards": [],
-   "desc_en": "When the compound leaves the body"
-  },
-  {
-   "id": "T",
-   "name": "독성",
-   "en": "Toxicity",
-   "icon": "☠️",
-   "desc": "심장 · 간 · 변이원성. 신약이 가장 많이 죽는 자리",
-   "planned": 7,
-   "boards": [
-    "hERG"
-   ],
-   "desc_en": "Cardiac, hepatic and mutagenic liability — where candidates most often fail"
-  },
-  {
-   "id": "P",
-   "name": "효능·역가",
-   "en": "Potency",
-   "icon": "🎯",
-   "desc": "표적에 얼마나 세게 붙는가",
-   "planned": 4,
-   "boards": [
-    "AChE",
-    "MAOB",
-    "COX2"
-   ],
-   "desc_en": "How tightly a compound binds its intended target"
-  },
-  {
-   "id": "K",
-   "name": "키나아제·선택성",
-   "en": "Kinase & Selectivity",
-   "icon": "🔑",
-   "desc": "키나아제 수백 개 중 어디에 붙고 어디는 피하는가",
-   "planned": 13,
-   "boards": [
-    "EGFR",
-    "JAK2",
-    "PI3Ka",
-    "FLT3",
-    "VEGFR2",
-    "CDK2",
-    "HER2",
-    "ABL1",
-    "BRAF",
-    "KIT",
-    "ALK"
-   ],
-   "desc_en": "Which of several hundred kinases are engaged, and which are spared"
-  },
-  {
-   "id": "S",
-   "name": "구조기반 결합",
-   "en": "Structure-based",
-   "icon": "🧬",
-   "desc": "어떤 자세로 붙는가 · 그 자세가 물리적으로 말이 되는가",
-   "planned": 4,
-   "boards": [],
-   "desc_en": "The binding pose, and whether that pose is physically admissible"
-  },
-  {
-   "id": "X",
-   "name": "세포·표현형",
-   "en": "Cell & Phenomics",
-   "icon": "🔬",
-   "desc": "약이 실제 세포에 무슨 짓을 하는가",
-   "planned": 5,
-   "boards": [
-    "Phenotype"
-   ],
-   "desc_en": "What a compound actually does to a living cell"
-  },
-  {
-   "id": "C",
-   "name": "임상 인실리코",
-   "en": "Clinical in-silico",
-   "icon": "🏥",
-   "desc": "사람 몸에서의 농도 · 약물 충돌 · 용량. 겨룰 표가 아직 없는 자리",
-   "planned": 6,
-   "boards": [
-    "Withdrawal"
-   ],
-   "desc_en": "Human exposure, drug-drug interaction and dose — endpoints with no leaderboard yet"
-  },
-  {
-   "id": "G",
-   "name": "생성·모달리티",
-   "en": "Generation & Modality",
-   "icon": "⚗️",
-   "desc": "새로 만들어 내는 쪽 · 소분자를 넘어서는 쪽",
-   "planned": 5,
-   "boards": [],
-   "desc_en": "Generating new matter, and modalities beyond small molecules"
-  }
- ]
 }

+{
+ "spec": "v1.1",
+ "categories": [
+  {
+   "id": "A",
+   "name": "흡수",
+   "en": "Absorption",
+   "icon": "🫗",
+   "desc": "먹은 약이 몸 안으로 들어오는가",
+   "planned": 8,
+   "boards": [
+    "Solubility",
+    "LogP",
+    "Caco2"
+   ],
+   "desc_en": "Whether an orally dosed compound enters the body at all"
+  },
+  {
+   "id": "D",
+   "name": "분포",
+   "en": "Distribution",
+   "icon": "🩸",
+   "desc": "혈액 단백질에 붙는가 · 뇌까지 가는가",
+   "planned": 5,
+   "boards": [
+    "PPB",
+    "Vdss"
+   ],
+   "desc_en": "Binding to plasma protein; passage across the blood-brain barrier"
+  },
+  {
+   "id": "M",
+   "name": "대사",
+   "en": "Metabolism",
+   "icon": "🔥",
+   "desc": "간에서 얼마나 빨리 사라지는가 · 어떤 효소가 건드리는가",
+   "planned": 7,
+   "boards": [
+    "CYP3A4",
+    "CYP2D6",
+    "CYP2C9"
+   ],
+   "desc_en": "How quickly the liver clears it, and which enzymes act on it"
+  },
+  {
+   "id": "E",
+   "name": "배설",
+   "en": "Excretion",
+   "icon": "💧",
+   "desc": "몸 밖으로 언제 나가는가",
+   "planned": 2,
+   "boards": [
+    "HalfLife"
+   ],
+   "desc_en": "When the compound leaves the body"
+  },
+  {
+   "id": "T",
+   "name": "독성",
+   "en": "Toxicity",
+   "icon": "☠️",
+   "desc": "심장 · 간 · 변이원성. 신약이 가장 많이 죽는 자리",
+   "planned": 7,
+   "boards": [
+    "hERG",
+    "LD50"
+   ],
+   "desc_en": "Cardiac, hepatic and mutagenic liability — where candidates most often fail"
+  },
+  {
+   "id": "P",
+   "name": "효능·역가",
+   "en": "Potency",
+   "icon": "🎯",
+   "desc": "표적에 얼마나 세게 붙는가",
+   "planned": 4,
+   "boards": [
+    "AChE",
+    "MAOB",
+    "COX2"
+   ],
+   "desc_en": "How tightly a compound binds its intended target"
+  },
+  {
+   "id": "K",
+   "name": "키나아제·선택성",
+   "en": "Kinase & Selectivity",
+   "icon": "🔑",
+   "desc": "키나아제 수백 개 중 어디에 붙고 어디는 피하는가",
+   "planned": 13,
+   "boards": [
+    "EGFR",
+    "JAK2",
+    "PI3Ka",
+    "FLT3",
+    "VEGFR2",
+    "CDK2",
+    "HER2",
+    "ABL1",
+    "BRAF",
+    "KIT",
+    "ALK"
+   ],
+   "desc_en": "Which of several hundred kinases are engaged, and which are spared"
+  },
+  {
+   "id": "R",
+   "name": "수용체·GPCR",
+   "en": "Receptors & GPCR",
+   "icon": "📡",
+   "desc": "세포 표면 수용체 — 승인약 세 개 중 하나가 여기를 노린다",
+   "desc_en": "Cell-surface receptors — the target class behind roughly a third of approved drugs",
+   "planned": 8,
+   "boards": [
+    "D2",
+    "HT2A",
+    "MuOpioid",
+    "KappaOpioid",
+    "A2A",
+    "CB1"
+   ]
+  },
+  {
+   "id": "S",
+   "name": "구조기반 결합",
+   "en": "Structure-based",
+   "icon": "🧬",
+   "desc": "어떤 자세로 붙는가 · 그 자세가 물리적으로 말이 되는가",
+   "planned": 4,
+   "boards": [],
+   "desc_en": "The binding pose, and whether that pose is physically admissible"
+  },
+  {
+   "id": "X",
+   "name": "세포·표현형",
+   "en": "Cell & Phenomics",
+   "icon": "🔬",
+   "desc": "약이 실제 세포에 무슨 짓을 하는가",
+   "planned": 5,
+   "boards": [
+    "Phenotype"
+   ],
+   "desc_en": "What a compound actually does to a living cell"
+  },
+  {
+   "id": "I",
+   "name": "항감염·전세포",
+   "en": "Anti-infective & whole-cell",
+   "icon": "🦠",
+   "desc": "균과 기생충이 실제로 죽는가 — 단백질이 아니라 생물을 읽는다",
+   "desc_en": "Whether the organism actually dies — the readout is a living cell, not a protein",
+   "planned": 6,
+   "boards": [
+    "Malaria",
+    "BSubtilis"
+   ]
+  },
+  {
+   "id": "C",
+   "name": "임상 인실리코",
+   "en": "Clinical in-silico",
+   "icon": "🏥",
+   "desc": "사람 몸에서의 농도 · 약물 충돌 · 용량. 겨룰 표가 아직 없는 자리",
+   "planned": 6,
+   "boards": [
+    "Withdrawal"
+   ],
+   "desc_en": "Human exposure, drug-drug interaction and dose — endpoints with no leaderboard yet"
+  },
+  {
+   "id": "G",
+   "name": "생성·모달리티",
+   "en": "Generation & Modality",
+   "icon": "⚗️",
+   "desc": "새로 만들어 내는 쪽 · 소분자를 넘어서는 쪽",
+   "planned": 5,
+   "boards": [],
+   "desc_en": "Generating new matter, and modalities beyond small molecules"
+  }
+ ]
 }

data/a2a_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "A2A",
+ "target": "CHEMBL251",
+ "type": "Ki",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 5034,
+ "n_test": 290,
+ "positive_rate": 0.5758620689655173,
+ "noise_floor": {
+  "pairs": 4126,
+  "compounds": 468,
+  "median": 0.21907369556158507,
+  "mean": 0.4719308250836647,
+  "p75": 0.5942346538160059,
+  "p90": 1.129249387202787,
+  "sd_single": 0.41837839103161767
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.5758620689655173,
+   "mae": 0.8700619216480082
+  },
+  "최근접 이웃": {
+   "auroc": 0.5511903023221849,
+   "prauc": 0.602434657191022,
+   "mae": 1.0644190271289646
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6119955211528163,
+   "prauc": 0.6803283115683221,
+   "mae": 0.8351466106085672
+  }
+ },
+ "near_threshold": 83,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/a2a_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "A2A", "n": 290, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-9A2729D79088", "smiles": "Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1"}, {"compound_id": "LB-09EA2886E00F", "smiles": "Cc1cc(F)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1"}, {"compound_id": "LB-F4C2559F5CA4", "smiles": "Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2"}, {"compound_id": "LB-382198D97603", "smiles": "COc1cc(-c2nc(N)nc(-c3ccccc3)c2C#N)cc(OC)c1OC"}, {"compound_id": "LB-593B2E5DB56C", "smiles": "COc1cc(OC)cc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1"}, {"compound_id": "LB-9C44D2DABBC6", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccco1"}, {"compound_id": "LB-210E23E923E6", "smiles": "CNc1nc(-c2ccccc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1"}, {"compound_id": "LB-144E5211835F", "smiles": "N#Cc1c(-c2ccc(F)cc2)nc(N)nc1-c1ccco1"}, {"compound_id": "LB-25232B9AB3DC", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc2ccccc2c1"}, {"compound_id": "LB-4434AB228493", "smiles": "COc1cccc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1"}, {"compound_id": "LB-C28DCB2FE247", "smiles": "Cc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)cc1"}, {"compound_id": "LB-5382023DF489", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccco1"}, {"compound_id": "LB-A3305A3654D6", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(O)c1"}, {"compound_id": "LB-D4F584011181", "smiles": "COc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)c(OC)c1"}, {"compound_id": "LB-0984197F125D", "smiles": "CNc1nc(-c2ccccc2)c(C#N)c(-c2cc(OC)cc(OC)c2)n1"}, {"compound_id": "LB-783C3CE1664A", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(Cl)c1"}, {"compound_id": "LB-495D469EB51C", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(F)cc1F"}, {"compound_id": "LB-2C9783D58F69", "smiles": "COc1cc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)cc(OC)c1OC"}, {"compound_id": "LB-3F7C730FF988", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(F)cc1"}, {"compound_id": "LB-A8DE3E62B5B6", "smiles": "COc1cc(OC)cc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1"}, {"compound_id": "LB-FF13C52465CA", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1F"}, {"compound_id": "LB-A48E0F8301F0", "smiles": "COc1ccccc1-c1nc(N)nc(-c2ccccc2)c1C#N"}, {"compound_id": "LB-06D1BC5FE7FE", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(F)c1"}, {"compound_id": "LB-E44DCE204C8F", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(Br)cc1"}, {"compound_id": "LB-5D5779FA4DD4", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(O)cc1"}, {"compound_id": "LB-B1014F85C86F", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccnc1"}, {"compound_id": "LB-C5B9017C4C85", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccc2c(c1)OCO2"}, {"compound_id": "LB-86D514A44E1B", "smiles": "N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1cccc(Cl)c1"}, {"compound_id": "LB-7208B7D86D63", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccnc1"}, {"compound_id": "LB-3F99B1073341", "smiles": "COc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)cc1"}, {"compound_id": "LB-510FAD86CABE", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccc(Cl)c1"}, {"compound_id": "LB-78F9C8C36443", "smiles": "COc1ccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)cc1"}, {"compound_id": "LB-D3878BC7FB18", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccccc1F"}, {"compound_id": "LB-3B0CA7C2EB4B", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccccc1"}, {"compound_id": "LB-0F547A07AEB1", "smiles": "N#Cc1c(-c2ccc(F)cc2)nc(N)nc1-c1ccc2c(c1)OCO2"}, {"compound_id": "LB-5C1381F95273", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccc(O)c1"}, {"compound_id": "LB-F74E2B0276D5", "smiles": "CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(C#N)c2)n1"}, {"compound_id": "LB-7673138F859E", "smiles": "CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(OC)c2)n1"}, {"compound_id": "LB-C3D694AE85D0", "smiles": "N#Cc1cccc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1"}, {"compound_id": "LB-A2B2D5E637FD", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1cc(Cl)cc(Cl)c1"}, {"compound_id": "LB-6B294D46D5D3", "smiles": "N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1ccc2c(c1)OCO2"}, {"compound_id": "LB-15BBA7A6F124", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccsc1"}, {"compound_id": "LB-162209C7503F", "smiles": "CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(O)c2)n1"}, {"compound_id": "LB-3974E6A4D613", "smiles": "COc1cccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1"}, {"compound_id": "LB-AA620599C788", "smiles": "CCNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(C#N)c2)n1"}, {"compound_id": "LB-A2A5E00E4330", "smiles": "Cc1ccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)cc1"}, {"compound_id": "LB-EDF4D90F2276", "smiles": "N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1cc(Cl)cc(Cl)c1"}, {"compound_id": "LB-83B7302BF26E", "smiles": "CCNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(Cl)c2)n1"}, {"compound_id": "LB-D35EEC1D5FF3", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccs1"}, {"compound_id": "LB-8FCCF4DBEBE2", "smiles": "CCNc1nc(-c2ccccc2)c(C#N)c(-c2cccnc2)n1"}, {"compound_id": "LB-D25B7D4288A5", "smiles": "CCNc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1"}, {"compound_id": "LB-FFACB62E01C4", "smiles": "CNc1nc(-c2ccccc2)c(C#N)c(-c2ccco2)n1"}, {"compound_id": "LB-15C199E1DD58", "smiles": "CNc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1"}, {"compound_id": "LB-F70995C53B1D", "smiles": "CCNc1nc(-c2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)n1"}, {"compound_id": "LB-F8633EAC50D2", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccsc1"}, {"compound_id": "LB-8B4704041C86", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccs1"}, {"compound_id": "LB-1642132D2ACB", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccoc1"}, {"compound_id": "LB-EBEB24E5650D", "smiles": "N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccoc1"}, {"compound_id": "LB-249802BF215D", "smiles": "N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccncc1"}, {"compound_id": "LB-28D8AB6BE13F", "smiles": "Cn1cc(-c2cnc(N)n3nc(-c4ccco4)nc23)ccc1=O"}, {"compound_id": "LB-C3C89D08E12C", "smiles": "Cn1cc(-c2cnc(N)n3nc(-c4ccccn4)nc23)ccc1=O"}, {"compound_id": "LB-8AE2E8DDB03D", "smiles": "Cn1cc(-c2cnc(N)n3nc(-c4nccs4)nc23)ccc1=O"}, {"compound_id": "LB-A1978AF9B0D8", "smiles": "Cc1cnc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)s1"}, {"compound_id": "LB-9C3564C5E56D", "smiles": "Cc1ccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)o1"}, {"compound_id": "LB-F2FAA269E7A1", "smiles": "Cc1csc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1"}, {"compound_id": "LB-C6A74CDC07E8", "smiles": "Cn1ccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1"}, {"compound_id": "LB-ABDFDE66E616", "smiles": "Cc1cccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1"}, {"compound_id": "LB-CD8DF1E4251D", "smiles": "Cn1nccc1-c1nc2c(-c3ccc(=O)n(C)c3)cnc(N)n2n1"}, {"compound_id": "LB-023056E04F28", "smiles": "Cn1cc(-c2cnc(N)nc2-c2ccco2)ccc1=O"}, {"compound_id": "LB-7B570204D288", "smiles": "C(#Cc1ncnc2ccccc12)c1ccccc1"}, {"compound_id": "LB-1CE02F27C3AF", "smiles": "c1ccc(-c2ncnc3ccccc23)cc1"}, {"compound_id": "LB-51C13207D1E3", "smiles": "Nc1nc(-c2ccccc2)c2ccccc2n1"}, {"compound_id": "LB-97DA40FD436B", "smiles": "Cc1ccc(-c2nc(N)nc3ccccc23)cc1"}, {"compound_id": "LB-932C869BEBD3", "smiles": "Cc1ccccc1-c1nc(N)nc2ccccc12"}, {"compound_id": "LB-3A8307CDEF31", "smiles": "N#Cc1cccc(-c2nc(N)nc3ccccc23)c1"}, {"compound_id": "LB-917BD03954FF", "smiles": "COc1ccc(-c2nc(N)nc3ccccc23)cc1"}, {"compound_id": "LB-6760FAEC6AEA", "smiles": "COc1cccc(-c2nc(N)nc3ccccc23)c1"}, {"compound_id": "LB-C92D526E56E2", "smiles": "COc1ccccc1-c1nc(N)nc2ccccc12"}, {"compound_id": "LB-B2A2A5904276", "smiles": "Nc1nc(-c2ccccc2N)c2ccccc2n1"}, {"compound_id": "LB-E6AD45560EAC", "smiles": "Nc1nc(-c2ccc(F)cc2)c2ccccc2n1"}, {"compound_id": "LB-35289AD0E9D3", "smiles": "Nc1nc(-c2cccc(F)c2)c2ccccc2n1"}, {"compound_id": "LB-D67EE11F0F92", "smiles": "Nc1nc(-c2ccccc2F)c2ccccc2n1"}, {"compound_id": "LB-4DCAA35BA7B4", "smiles": "Nc1nc(-c2ccco2)c2ccccc2n1"}, {"compound_id": "LB-523F44DBF27B", "smiles": "Nc1nc(-c2ccoc2)c2ccccc2n1"}, {"compound_id": "LB-5C5F81C96100", "smiles": "Nc1nc(-c2cccs2)c2ccccc2n1"}, {"compound_id": "LB-057143B91A47", "smiles": "Nc1nccc(-c2ccccc2)n1"}, {"compound_id": "LB-8E7EE032B1BB", "smiles": "Nc1nc(-c2ccco2)c2cc(Br)ccc2n1"}, {"compound_id": "LB-B41C0958E620", "smiles": "Cc1ccc2nc(N)nc(-c3ccco3)c2c1"}, {"compound_id": "LB-74A50EDDA229", "smiles": "CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O"}, {"compound_id": "LB-A31ED75F9577", "smiles": "CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O"}, {"compound_id": "LB-DF4A2056AC66", "smiles": "CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O"}, {"compound_id": "LB-8AEE2F294F50", "smiles": "Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1"}, {"compound_id": "LB-1C9739387B18", "smiles": "COc1ccccc1CNc1nc(N)c2nc(-c3ccco3)sc2n1"}, {"compound_id": "LB-44409E0A46A0", "smiles": "COc1cccc(CNc2nc(N)c3nc(-c4ccco4)sc3n2)c1"}, {"compound_id": "LB-56D312D3F340", "smiles": "S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1CCc1ccccc1"}, {"compound_id": "LB-FF091D71FB6C", "smiles": "Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCCC3)c2)n1"}, {"compound_id": "LB-EFEF43376E5A", "smiles": "CN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1"}, {"compound_id": "LB-71D2E2889FF3", "smiles": "Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1"}, {"compound_id": 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"LB-52BE2A28EDF6", "smiles": "CNc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-7311B3C118DB", "smiles": "CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-92574FA2DDBB", "smiles": "CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-E865F780A131", "smiles": "CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-2EDBA2B8B906", "smiles": "CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-7F89E4B3E927", "smiles": "CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-D6DC113C2261", "smiles": "CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-578C93C0B899", "smiles": "CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-02DBB3789B85", "smiles": "CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-ADB746EF5BB0", "smiles": "CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-CCCBDA5DE5DB", "smiles": "CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-B4009A71FEB4", "smiles": "CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-56FC70CA9CDB", "smiles": "CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2[nH]1"}, {"compound_id": "LB-4E57294AA89E", "smiles": "CCCCC#Cc1nc2c(NC)nc(-c3ccco3)nc2[nH]1"}, {"compound_id": "LB-EBEEEED06D38", "smiles": "CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3ccco3)nc2[nH]1"}, {"compound_id": "LB-975A24A8C30E", "smiles": "CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2[nH]1"}, {"compound_id": "LB-6D9BAEE26439", "smiles": "CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2[nH]1"}, {"compound_id": "LB-4851C43E8D70", "smiles": "CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3cccs3)nc2[nH]1"}, {"compound_id": "LB-70843A83A7A4", "smiles": "CCCCC#Cc1nc(N)c2nc(-c3ccco3)[nH]c2n1"}, {"compound_id": "LB-C6EAED4F0414", "smiles": "CCCCC#Cc1nc(NC)c2nc(-c3ccco3)[nH]c2n1"}, {"compound_id": "LB-828D54CAE70B", "smiles": "CCCCC#Cc1nc(N)c2nc(-c3cccs3)[nH]c2n1"}, {"compound_id": "LB-6A6050D23024", "smiles": "CCCCC#Cc1nc(NC)c2nc(-c3cccs3)[nH]c2n1"}, {"compound_id": "LB-02B8FDA6B05E", "smiles": "CCCCC#Cc1nc(N)c2nc(C#CCCCC)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1"}, {"compound_id": "LB-A76A65B699B3", "smiles": "Nc1nc(-c2ccco2)nc2c1nc(-c1ccco1)n2[C@@H]1OC[C@@H](O)[C@H]1O"}, {"compound_id": "LB-CBEC90EECFB8", "smiles": "Nc1nc(-c2ccco2)nc2[nH]c(-c3ccco3)nc12"}, {"compound_id": "LB-432B4AE49747", "smiles": "Nc1nc(-c2cccs2)nc2[nH]c(-c3cccs3)nc12"}, {"compound_id": "LB-03E926BE92F2", "smiles": "Nc1nc2c3ccccc3nc(-c3cccs3)n2n1"}, {"compound_id": "LB-E7CE1A490673", "smiles": "Nc1nc2c3cc(Br)ccc3nc(-c3ccccc3)n2n1"}, {"compound_id": "LB-F523EEFD2BD3", "smiles": "CCCCCn1c2cc[nH]c2c(=O)n2c(C)nnc12"}, {"compound_id": "LB-5B6DF897F658", "smiles": "CCCCCn1c2cc(-c3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)[nH]c2c(=O)n2c(C)nnc12"}, {"compound_id": "LB-A967E87B874A", "smiles": "CCCCCn1c2c(Br)c[nH]c2c(=O)n2c(C)nnc12"}, {"compound_id": "LB-DC0E826FDE21", "smiles": "CCCCCn1c2c(C)c[nH]c2c(=O)n2c(C)nnc12"}, {"compound_id": "LB-E6EB417E7039", "smiles": "CCCCCn1c2c(-c3ccccc3)c[nH]c2c(=O)n2c(C)nnc12"}, {"compound_id": "LB-7F9DAA3AB9E3", "smiles": "CCCCCn1c2c(C#N)c[nH]c2c(=O)n2c(C)nnc12"}, {"compound_id": "LB-961278021CF0", "smiles": "CCCCCn1c2c(-c3cnn(Cc4ccccc4)c3)c[nH]c2c(=O)n2c(C)nnc12"}, {"compound_id": "LB-82A773BF60CF", "smiles": "CCCCCn1c2cc[nH]c2c(=O)n2c(C)cnc12"}, {"compound_id": "LB-C00EB6D891C1", "smiles": "C[C@](C(=O)NCC1(O)COC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21"}, {"compound_id": "LB-4A5DE48CF500", "smiles": "C[C@](C(=O)N[C@@H]1CCC[C@@H]1O)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21"}, {"compound_id": "LB-485176A0169F", "smiles": "Nc1nc2c(cnn2[C@H](C(=O)NCC2(O)COC2)c2ccccc2)c2nc(-c3ccco3)nn12"}, {"compound_id": "LB-A15E691D4542", "smiles": "CC1(O)CCC(NC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1"}, {"compound_id": "LB-28F28E0324F6", "smiles": "C[C@](C(=O)NC1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21"}, {"compound_id": "LB-259688EB0738", "smiles": "CN(C)CCc1c[nH]c2cccc(O)c12"}, {"compound_id": "LB-D1413D0E3D03", "smiles": "COc1cc(C(F)(F)F)c(OC)cc1C1CCCNC1"}, {"compound_id": "LB-3EAEED2892A8", "smiles": "Cc1cc(-c2c(-c3cnc4c(c3)CCN4)nc(N)n3ccnc23)cc(C)n1"}, {"compound_id": "LB-13F05D2A8BF1", "smiles": "Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(CN4CCOCC4)cnc23)cc(C)n1"}, {"compound_id": "LB-6AF12E1C1CF4", "smiles": "Nc1nc(-c2ccncc2)c(-c2ccncc2)c2nccn12"}, {"compound_id": "LB-4645114A1275", "smiles": "Cc1occc1-c1nc(N)n2ccnc2c1-c1ccncc1"}, {"compound_id": "LB-424E9AB06E3F", "smiles": "Nc1nc(-c2ccccc2F)c(-c2ccncc2)c2nccn12"}, {"compound_id": "LB-CD2D1634119F", "smiles": "Nc1nc(-c2cc3ccccc3o2)c(-c2ccncc2)c2nccn12"}, {"compound_id": "LB-1A877DD4AD1C", "smiles": "Cc1cc(-c2c(-c3cnn(C)c3)nc(N)n3ccnc23)ccn1"}, {"compound_id": "LB-79E1B9BB6838", "smiles": "CCOC(=O)c1cn2c(N)nc(-c3ccccc3)c(-c3ccnc(C)c3)c2n1"}, {"compound_id": "LB-59B3876E8249", "smiles": "COC(=O)c1cc(-c2cn3c(N)nc(-c4ccccc4)c(-c4ccncc4)c3n2)on1"}, {"compound_id": "LB-E7DC84CCD0BC", "smiles": "CCOc1ccc(-c2cnc3c(-c4ccnc(C)c4)c(-c4ccccc4)nc(N)n23)cc1"}, {"compound_id": "LB-746AC89824D0", "smiles": "CCNC(=O)c1nc2c(-c3ccnc(OC)c3)c(-c3cccc(C#N)c3)nc(N)n2c1C"}, {"compound_id": "LB-F0DEF84CE8B9", "smiles": "CCNC(=O)c1cn2c(NCC)nc(-c3ccccc3)c(-c3cc(C)nc(C)c3)c2n1"}, {"compound_id": "LB-787C1A3A2F22", "smiles": "CCNC(=O)c1cn2c(N)nc(-c3cccc(C#N)c3)c(C3CC3)c2n1"}, {"compound_id": "LB-874CBE860B54", "smiles": "CCCCC#Cc1nc(N)c2ncn([C@@H]3C=C[C@@H](O)[C@H]3O)c2n1"}, {"compound_id": "LB-94F7A2A04F88", "smiles": "CCCCC#Cc1nc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c2n1"}, {"compound_id": "LB-B45EE2754226", "smiles": "CCCCC#Cc1nc(N)c2nc(Br)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1"}, {"compound_id": "LB-F8D23E8E3F2F", "smiles": "CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1"}, {"compound_id": "LB-3CD4D3B35F39", "smiles": "CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1"}, {"compound_id": "LB-4B565B456B27", "smiles": "CCCCC#Cc1nc(N)c2nc(-c3ccccc3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1"}, {"compound_id": "LB-37FE57A52DF0", "smiles": "CCCCC#Cc1ccc(-c2nc3c(N)nc(C#CCCCC)nc3n2[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1"}, {"compound_id": "LB-BF3AB87C6AF6", "smiles": "Nc1nc(NCCN2CCN(c3ccccc3)CC2)nc2sc(-c3ccco3)nc12"}]}

data/bsubtilis_card.json ADDED Viewed

	@@ -0,0 +1,46 @@

+{
+ "board": "BSubtilis",
+ "target": "—",
+ "type": "pMIC (전세포 최소억제농도)",
+ "cut": 2018,
+ "threshold": 4.5,
+ "n_train": 5933,
+ "n_test": 2922,
+ "positive_rate": 0.7854209445585215,
+ "noise_floor": {
+  "pairs": 33416,
+  "compounds": 260,
+  "median": 0.4282573501946292,
+  "mean": 0.6440373532708377,
+  "p75": 0.9030899869919438,
+  "p90": 1.5101025185336523,
+  "sd_single": 0.5709551004174094
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.7854209445585215,
+   "mae": 0.7765463498385761
+  },
+  "최근접 이웃": {
+   "auroc": 0.583367211850184,
+   "prauc": 0.814934547962781,
+   "mae": 0.9580248195816394
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.662204431657476,
+   "prauc": 0.8741072266155447,
+   "mae": 0.7874548525257518
+  }
+ },
+ "near_threshold": 926,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 단위 환산과 선별이 본 판본을 만든다",
+ "source": "ChEMBL_37 재큐레이션",
+ "axis": "X",
+ "desc_ko": "고초균 - 전세포 사멸",
+ "desc_en": "B. subtilis whole-cell kill",
+ "built": "2026-08-22"
+}

data/bsubtilis_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff

data/caco2_card.json ADDED Viewed

	@@ -0,0 +1,46 @@

+{
+ "board": "Caco2",
+ "target": "—",
+ "type": "Caco-2 투과도 (log Papp)",
+ "cut": 2023,
+ "threshold": 1.0,
+ "n_train": 6564,
+ "n_test": 2339,
+ "positive_rate": 0.407439076528431,
+ "noise_floor": {
+  "pairs": 2193,
+  "compounds": 228,
+  "median": 0.38477974038416374,
+  "mean": 0.8612027886342523,
+  "p75": 1.0,
+  "p90": 2.8125371773750385,
+  "sd_single": 0.7634776494984507
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.407439076528431,
+   "mae": 1.0185590058075327
+  },
+  "최근접 이웃": {
+   "auroc": 0.5225989470480552,
+   "prauc": 0.4190315044399575,
+   "mae": 1.4353485741408836
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.5895592107554333,
+   "prauc": 0.4922895188666413,
+   "mae": 1.0590797502976388
+  }
+ },
+ "near_threshold": 1482,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 단위 환산과 선별이 본 판본을 만든다",
+ "source": "ChEMBL_37 재큐레이션",
+ "axis": "A",
+ "desc_ko": "장 상피 투과도",
+ "desc_en": "Intestinal permeability",
+ "built": "2026-08-22"
+}

data/caco2_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff

data/cb1_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "CB1",
+ "target": "CHEMBL218",
+ "type": "Ki",
+ "cut": 2020,
+ "threshold": 7.0,
+ "n_train": 2812,
+ "n_test": 216,
+ "positive_rate": 0.5740740740740741,
+ "noise_floor": {
+  "pairs": 5390,
+  "compounds": 237,
+  "median": 0.5016894462103991,
+  "mean": 0.633538768021833,
+  "p75": 0.9280722750790211,
+  "p90": 1.3825030384911905,
+  "sd_single": 0.5616478439909867
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.5740740740740741,
+   "mae": 1.0268666978567027
+  },
+  "최근접 이웃": {
+   "auroc": 0.6504207573632539,
+   "prauc": 0.668841472520908,
+   "mae": 0.9771918670526303
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.789796633941094,
+   "prauc": 0.8537271121811465,
+   "mae": 0.8719908235706619
+  }
+ },
+ "near_threshold": 65,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/cb1_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "CB1", "n": 216, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-A3D1652E0927", "smiles": "CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": "LB-30C0483A2712", "smiles": "CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": "LB-FADE669FC0C2", "smiles": "O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12"}, {"compound_id": "LB-D83D64B5CB2F", "smiles": "O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12"}, {"compound_id": "LB-828BF7CB47D4", "smiles": "O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12"}, {"compound_id": "LB-575C0B2B10F9", "smiles": "O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12"}, {"compound_id": "LB-33BD0B1E759B", "smiles": "Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2CCCCF"}, {"compound_id": "LB-CA051B103056", "smiles": "CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(C)cc21"}, {"compound_id": "LB-76FB39190FD8", "smiles": "CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)C2C1C=NN2C"}, {"compound_id": "LB-5E4EAB6AD654", "smiles": "CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)=C(O)C2C1C=NN2C"}, {"compound_id": "LB-AA114DA76FBF", "smiles": "CN1N=CC2C1C(O)=C(C(=O)NC13CC4CC(CC(C4)C1)C3)C(=O)N2CCCCF"}, {"compound_id": "LB-718E9730A1E7", "smiles": "CN1N=CC2C1C(O)=C(C(=O)NC13CC4CC(CC(O)(C4)C1)C3)C(=O)N2CCCCF"}, {"compound_id": "LB-EBED2667C793", "smiles": "CCCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)C2C1C=NN2C"}, {"compound_id": "LB-32E789634C47", "smiles": "CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21"}, {"compound_id": "LB-407821F3CE78", "smiles": "CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c(O)c2nn(CCO)cc21"}, {"compound_id": "LB-76F601EACF7C", "smiles": "CCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(C)cc21"}, {"compound_id": "LB-AFDBFB792FF8", "smiles": "CCCCCc1cc(OC)cc(OCCCCCCCC(=O)NCCO)c1"}, {"compound_id": "LB-8DB35B1F0760", "smiles": "CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NCCO)c1"}, {"compound_id": "LB-335A77D75D44", "smiles": "CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NCCO)c1"}, {"compound_id": "LB-BE84BC0B7F48", "smiles": "CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NCCO)c1"}, {"compound_id": "LB-E716CB33ABD2", "smiles": "CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1"}, {"compound_id": "LB-B3F6E6145AA9", "smiles": "CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NC2CC2)c1"}, {"compound_id": "LB-C84546C98F2A", "smiles": "CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1"}, {"compound_id": "LB-8704CB65C10A", "smiles": "CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1"}, {"compound_id": "LB-2CA9B0598BB3", "smiles": "CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1"}, {"compound_id": "LB-BD9FBD59F90E", "smiles": "CCCCCCc1ccc(OC)cc1OCCCCCCCCCCC(=O)NCC1CC1"}, {"compound_id": "LB-F9D7C1031051", "smiles": "CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCC2CC2)cc1OC"}, {"compound_id": "LB-3725F3785370", "smiles": "C=CCNC(=O)CCCCCCCCCCOc1cc(CCCCC)cc(OC)c1"}, {"compound_id": "LB-3D8CFAF1D690", "smiles": "C=CCNC(=O)CCCCCCCOc1cc(OC)cc(C(C)(C)CCCCCC)c1"}, {"compound_id": "LB-388C459C001B", "smiles": "CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NCC(F)(F)F)c1"}, {"compound_id": "LB-563118B063B9", "smiles": "CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NCC(F)(F)F)c1"}, {"compound_id": "LB-C149296F2769", "smiles": "CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1"}, {"compound_id": "LB-1047B58B5C60", "smiles": "CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)Nc2ccccc2)c1"}, {"compound_id": "LB-BB571B7C629E", "smiles": "CCCCCc1cc(OCC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1"}, {"compound_id": "LB-9B02F10EDFB9", "smiles": "CCCCCc1cc(OCCCCCCCCCCC(=O)NC2CC2)cc(OC(C)C)c1"}, {"compound_id": "LB-0E0FCF6F8502", "smiles": "CCCCCc1cc(OCCCC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1"}, {"compound_id": "LB-CBCEA9EE4DA1", "smiles": "C=CCOc1cc(CCCCC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1"}, {"compound_id": "LB-AD0DDF28F2EC", "smiles": "CCCCCc1cccc(OCCCCCCCCCCC(=O)NC2CC2)c1"}, {"compound_id": "LB-5BEAB41D6FE1", "smiles": "CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)O)=C[C@@H]21"}, {"compound_id": "LB-9745FD92357D", "smiles": "CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21"}, {"compound_id": "LB-D66D11F90ED1", "smiles": "CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=C[C@@H]21"}, {"compound_id": "LB-650523629322", "smiles": "O=C1/C(=C/c2cn(Cc3ccccc3)c3ncccc23)N2CCC1CC2"}, {"compound_id": "LB-D5A871452CAA", "smiles": "O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ncccc23)N2CCC1CC2"}, {"compound_id": "LB-D36C3B0B030B", "smiles": "O=C1/C(=C/c2cn(Cc3ccc(Br)cc3)c3ncccc23)N2CCC1CC2"}, {"compound_id": "LB-C3D499CB5C57", "smiles": "O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ncccc23)N2CCC1CC2"}, {"compound_id": "LB-F3B227DB18C4", "smiles": "Cc1ccc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1"}, {"compound_id": "LB-5362EC88C4FE", "smiles": "Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1"}, {"compound_id": "LB-D4760E7AB4C1", "smiles": "Cc1c(Cl)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1"}, {"compound_id": "LB-C9F52799E1FE", "smiles": "Cc1c(F)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1"}, {"compound_id": "LB-882EF8146740", "smiles": "Cc1c(-c2ccccc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1"}, {"compound_id": "LB-F1281DDD252A", "smiles": "COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c(=O)n(Cc3ccc(F)cc3)c2C)cc1"}, {"compound_id": "LB-62433120545F", "smiles": "Cc1c(-c2ccc(F)cc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1"}, {"compound_id": "LB-33AE67D90080", "smiles": "Cc1ccc(C(=O)NC2CCCCCC2)c(OCc2ccc(F)cc2)n1"}, {"compound_id": "LB-F106A3743A51", "smiles": "Cc1nc(OCc2ccc(F)cc2)c(C(=O)NC2CCCCCC2)cc1Br"}, {"compound_id": "LB-099296B119A6", "smiles": "Cc1nc(OCc2ccc(F)cc2)c(C(=O)NC2CCCCCC2)cc1-c1ccc(F)cc1"}, {"compound_id": "LB-8797010C1D16", "smiles": "O=C(c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1)c1cccs1"}, {"compound_id": "LB-62F1BE508A41", "smiles": "Cc1cccc(-c2c(O)cc(C(=O)c3cccs3)cc2O)c1"}, {"compound_id": "LB-0C6D8E8A9946", "smiles": "O=C(c1ccccc1)c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1"}, {"compound_id": "LB-127D9460C0F2", "smiles": "O=C(c1ccccc1)c1cc(O)c(-c2cc(F)cc(F)c2)c(O)c1"}, {"compound_id": "LB-A4B36F135A91", "smiles": "COc1ccc(COc2n[nH]c3ccccc23)cc1"}, {"compound_id": "LB-33CAFB9CA093", "smiles": "c1ccc2c(COc3n[nH]c4ccccc34)cccc2c1"}, {"compound_id": "LB-E91C9FB758FC", "smiles": "c1ccc2cc(COc3n[nH]c4ccccc34)ccc2c1"}, {"compound_id": "LB-22ED16CD666A", "smiles": "Cn1nc(OCc2ccc3ccccc3c2)c2ccccc21"}, {"compound_id": "LB-6DF131575C35", "smiles": "c1ccc2cc(COc3nn(CCC4CCCCC4)c4ccccc34)ccc2c1"}, {"compound_id": "LB-2851966CD2BB", "smiles": "O=[N+]([O-])c1ccc2[nH]nc(OCc3ccc4ccccc4c3)c2c1"}, {"compound_id": "LB-547FBA069A7A", "smiles": "CCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21"}, {"compound_id": "LB-B862411F38F8", "smiles": "CCCn1nc(OCc2ccc3ccccc3c2)c2cc(N)ccc21"}, {"compound_id": "LB-481F9A8D8851", "smiles": "CCCCCn1cc(-c2nc(C34CC5CC(CC(C5)C3)C4)no2)c(=O)c2cc(-c3ccco3)ccc21"}, {"compound_id": "LB-7EB9F54397B3", "smiles": "CCCCCCCc1cn(Cc2cc(OC)c(O)cc2I)nn1"}, {"compound_id": "LB-1D658C467534", "smiles": "C=CCCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21"}, {"compound_id": "LB-36E9AA7C2AFF", "smiles": "CCCCCn1cc(C(=O)c2cccc3c2CC(C)(C)C3)c2ccccc21"}, {"compound_id": "LB-051EFCE55578", "smiles": "CCCCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21"}, {"compound_id": "LB-AF4188CA3448", "smiles": "C#CCCCn1c(C)c(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21"}, {"compound_id": "LB-ED7D8EEF1BA8", "smiles": "C#CCCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21"}, {"compound_id": "LB-93B541F1B883", "smiles": "CCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21"}, {"compound_id": "LB-9D452DBFAC3B", "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21"}, {"compound_id": "LB-D4B1056C1CD0", "smiles": "CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@@H]21"}, {"compound_id": "LB-2EEA71C30BC8", "smiles": "CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1"}, {"compound_id": "LB-53D079C32007", "smiles": "CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3C)c(=O)oc2c1"}, {"compound_id": "LB-612A8EB7D80B", "smiles": "CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1"}, {"compound_id": "LB-142C43803CB9", "smiles": "CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C(F)(F)F)c(=O)oc2c1"}, {"compound_id": "LB-EFF45EF58079", "smiles": "CCCCCc1cc(OC)c2cc(Cc3ccccn3)c(=O)oc2c1"}, {"compound_id": "LB-9BE5A7681CC7", "smiles": "CCCCCc1cc(OC)c2cc(Cc3cccnc3)c(=O)oc2c1"}, {"compound_id": "LB-BFEDF8253096", "smiles": "CCCCc1cc2c(O)cc(C3(CCCC)CCCC3)cc2oc1=O"}, {"compound_id": "LB-2578D7A03946", "smiles": "CCCCC1(c2cc(O)c3cc(CCC)c(=O)oc3c2)CCCCC1"}, {"compound_id": "LB-0E92ADADA275", "smiles": "O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1"}, {"compound_id": "LB-84A763F052E0", "smiles": "O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1"}, {"compound_id": "LB-EA93C079F3DE", "smiles": "C/C(N)=N\\C(=N\\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-76A75F0613CE", "smiles": "CS/C(N)=N\\C(=N\\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-35A46A16D73F", "smiles": "CC(C)(C)/C(N)=N\\C(=N\\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-DF31F683F252", "smiles": "N/C(=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1"}, {"compound_id": "LB-DA7D971C3DA3", "smiles": "N/C(=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1"}, {"compound_id": "LB-4A171E2F0BD2", "smiles": "C/C(N)=N\\C(=N\\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-AE9FAE2D5B56", "smiles": "CS/C(N)=N\\C(=N\\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-FA6596D36F51", "smiles": "CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-032D97221870", "smiles": "N/C(=N\\C(=N\\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1"}, {"compound_id": "LB-2AF49B9EE349", "smiles": "N/C(=N\\C(=N\\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1"}, {"compound_id": "LB-9D684E7EB460", "smiles": "C/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-213634ECE32C", "smiles": "CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-923770B6EE35", "smiles": "CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-C3F1A83BB52E", "smiles": "N/C(=N\\C(=N\\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1"}, {"compound_id": "LB-4B42AEFE5A4D", "smiles": "C/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-6C62F7BB6011", "smiles": "CS/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-12BF2B0BD796", "smiles": "N/C(=N\\C(=N\\S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1"}, {"compound_id": "LB-EFF2FB3419C0", "smiles": "N/C(=N\\C(=N\\S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1"}, {"compound_id": "LB-F1B8D27AA2B4", "smiles": "C/C(N)=N/C(=N/S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-0319CFFE3332", "smiles": "CS/C(N)=N/C(=N/S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-3BD787C31C15", "smiles": "N/C(=N\\C(=N\\S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1"}, {"compound_id": "LB-80D2ECC8B7CA", "smiles": "N/C(=N\\C(=N\\S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1"}, {"compound_id": "LB-47140F8FC098", "smiles": "CCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-CFE4B33FBDD4", "smiles": "CCN(CC)S(=O)(=O)/N=C(/N=C(\\N)SC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-B1705BDB54BD", "smiles": "CCN(CC)S(=O)(=O)/N=C(/N=C(\\N)C(C)(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-A608ED954454", "smiles": "CCN(CC)S(=O)(=O)/N=C(/N=C(\\N)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-6B4387E3BB61", "smiles": "CCN(CC)S(=O)(=O)/N=C(/N=C(\\N)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-F725F883EE69", "smiles": "C/C(N)=N\\C(=N\\S(=O)(=O)N1CCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-103C6E366C53", "smiles": "C/C(N)=N\\C(=N\\S(=O)(=O)N1CCCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-888F569CC1CF", "smiles": "CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-872D93004415", "smiles": "CCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1"}, {"compound_id": "LB-A00418719A7E", "smiles": "N/C(=N\\C(=N\\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1"}, {"compound_id": "LB-115EC8106D2D", "smiles": "O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccsc2)[nH]c2ccccc12"}, {"compound_id": "LB-46469D1B1848", "smiles": "CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": "LB-E8CA36C9E5E6", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2"}, {"compound_id": "LB-F7740050EB2E", "smiles": "CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2"}, {"compound_id": "LB-5185BB20BE20", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": "LB-9194BC2DDB0B", "smiles": "CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": "LB-ACED00A28175", "smiles": "CC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21"}, {"compound_id": "LB-5FDF0EA92257", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCCCC)cc1O"}, {"compound_id": "LB-1BC2B4577F7A", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCC)cc1O"}, {"compound_id": "LB-CC8287B9ABF9", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(O)c1"}, {"compound_id": "LB-9F5A1536396B", "smiles": "CCCCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1"}, {"compound_id": "LB-818CA1550406", "smiles": "CCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1"}, {"compound_id": "LB-E44AD7765E12", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2"}, {"compound_id": "LB-D625A8A47A1D", "smiles": "CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2"}, {"compound_id": "LB-94270552132D", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21"}, {"compound_id": "LB-B3AF53701899", "smiles": "CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21"}, {"compound_id": "LB-C17A208AADF9", "smiles": "CCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(O)c1"}, {"compound_id": "LB-86425643A60D", "smiles": "CCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(O)c1"}, {"compound_id": "LB-2F27FD117ED7", "smiles": "CCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(O)c1"}, {"compound_id": "LB-D90424686067", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(O)c1"}, {"compound_id": "LB-EA1DCD9FD8C3", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(O)c1"}, {"compound_id": "LB-E10BD1C75EE4", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(O)c1"}, {"compound_id": "LB-4874CA405456", "smiles": "CCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(OC)c1"}, {"compound_id": "LB-01942A0A0063", "smiles": "CCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(OC)c1"}, {"compound_id": "LB-2D6D6729CB42", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(OC)c1"}, {"compound_id": "LB-79A94291550A", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(OC)c1"}, {"compound_id": "LB-3B5CE3C9284E", "smiles": "CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(OC)c1"}, {"compound_id": "LB-7BAFCB016CD2", "smiles": "CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21"}, {"compound_id": "LB-E7084127A82D", "smiles": "CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21"}, {"compound_id": "LB-4C924AF64AC1", "smiles": "CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21"}, {"compound_id": "LB-BD28D742F96F", "smiles": "CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21"}, {"compound_id": "LB-CB093B207779", "smiles": "CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21"}, {"compound_id": "LB-39F69AAFC021", "smiles": "CCCCn1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21"}, {"compound_id": "LB-5C3A8B68EF3C", "smiles": "CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21"}, {"compound_id": "LB-72935DF5CAC4", "smiles": "CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21"}, {"compound_id": "LB-61D6D64BF159", "smiles": "CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21"}, {"compound_id": "LB-A2D34BFBBB9E", "smiles": "CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21"}, {"compound_id": "LB-61CB7EC2E575", "smiles": "CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21"}, {"compound_id": "LB-0ACE09D42614", "smiles": "CCCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21"}, {"compound_id": "LB-5D1F13E29C62", "smiles": "C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(CCCCF)c2=O)CC1"}, {"compound_id": "LB-22D2C9DE0225", "smiles": "C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1"}, {"compound_id": "LB-F8961C053735", "smiles": "C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3cccc(F)c3)c2=O)CC1"}, {"compound_id": "LB-193A4A3918CF", "smiles": "C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3cccc(F)c3)c2=O)CC1"}, {"compound_id": "LB-26B8769CBDC2", "smiles": "C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccccc3F)c2=O)CC1"}, {"compound_id": "LB-EFFB7D7A6445", "smiles": "C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCF)c2=O)CC1"}, {"compound_id": "LB-FAF3DF8A6C3F", "smiles": "C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCF)c2=O)CC1"}, {"compound_id": "LB-B13AB7DFB844", "smiles": "C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCCF)c2=O)CC1"}, {"compound_id": "LB-3A0BFB3C660A", "smiles": "C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCCCF)c2=O)CC1"}, {"compound_id": "LB-13620315704E", "smiles": "CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(CCCCF)c2=O)CC1"}, {"compound_id": "LB-6212F5E59D43", "smiles": "C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(CCCF)c2=O)CC1"}, {"compound_id": "LB-7D800CEE7418", "smiles": "C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(CCCF)c2=O)CC1"}, {"compound_id": "LB-96C6B263E916", "smiles": "C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(CCOCCF)c2=O)CC1"}, {"compound_id": "LB-74C79855D868", "smiles": "C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(CCOCCF)c2=O)CC1"}, {"compound_id": "LB-4DA8C22926DF", "smiles": "O=C(Nc1ccccc1)c1cc2cccnc2n(CCCCF)c1=O"}, {"compound_id": "LB-2C1D310118C1", "smiles": "O=C(Nc1ccc(F)cc1)c1cc2cccnc2n(CCCCF)c1=O"}, {"compound_id": "LB-F194DFDF122D", "smiles": "O=C(NCc1ccc(F)cc1)c1cc2cccnc2n(CCCCF)c1=O"}, {"compound_id": "LB-6D13AC6341A8", "smiles": "O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(CCCCF)c1=O"}, {"compound_id": "LB-75FC1A5034AF", "smiles": "O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O"}, {"compound_id": "LB-B72FD0941AF1", "smiles": "O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(CCOCCF)c1=O"}, {"compound_id": "LB-AD43A2073561", "smiles": "COC(=O)c1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)sc2c1CCCC2"}, {"compound_id": "LB-7714A1EE209F", "smiles": "Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCCCCO)c1-c1ccccc1"}, {"compound_id": "LB-00EB4C78F07B", "smiles": "CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c2ccccc21"}, {"compound_id": "LB-66F076EC0979", "smiles": "O=C(c1ccc2ccccc2c1)c1cn2c3c(cccc13)OCC2CN1CCOCC1"}, {"compound_id": "LB-ECB01680761B", "smiles": "O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCc1ccccc1"}, {"compound_id": "LB-4D98B9747C91", "smiles": "CCCCCOc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2"}, {"compound_id": "LB-51A2BDCA7192", "smiles": "O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCC1CCCCC1"}, {"compound_id": "LB-5BF98C1622B7", "smiles": "CCCCCNc1ccc(-c2ccc(F)cc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2"}, {"compound_id": "LB-F26CE98A83AE", "smiles": "Cc1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1"}, {"compound_id": "LB-F3DA5638A169", "smiles": "CC(C)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1"}, {"compound_id": "LB-8E7F2F93EB54", "smiles": "Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(C)c1=O"}, {"compound_id": "LB-1B005EBF01BA", "smiles": "O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1"}, {"compound_id": "LB-45F21F959C42", "smiles": "Cc1ccc(NC(=O)c2cccn2Cc2ccc(F)cc2)cc1"}, {"compound_id": "LB-6A9BB357BE6D", "smiles": "O=C(Nc1cccc(-c2ccccc2)c1)c1cccn1Cc1ccc(F)cc1"}, {"compound_id": "LB-4A0F273D9AB3", "smiles": "CC(C)(C)[C@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]21"}, {"compound_id": "LB-87610E7D0E37", "smiles": "CC(C)(C)[C@H](CC(N)=O)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21"}, {"compound_id": "LB-2E609AE3BBC8", "smiles": "CC(C)(C)[C@@H](NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]21)OCC(N)=O"}, {"compound_id": "LB-8F3137C60D35", "smiles": "C=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)OC)c1O"}, {"compound_id": "LB-ED616F626324", "smiles": "C=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCC)cc1O"}, {"compound_id": "LB-B0F3DC00416A", "smiles": "C=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O"}, {"compound_id": "LB-B1E35E76B768", "smiles": "C=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)OCCO)c1O"}, {"compound_id": "LB-F56DD8EB4659", "smiles": "C=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CCC)c1O"}, {"compound_id": "LB-7EF57FBF436C", "smiles": "C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCC)cc1O"}, {"compound_id": "LB-792CD19E1C59", "smiles": "C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CCC)c1O"}, {"compound_id": "LB-B5B04F7CADAD", "smiles": "C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCC)c(C(=O)OC)c1O"}, {"compound_id": "LB-B1344567D391", "smiles": "C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)c(C(=O)OCCO)c1O"}, {"compound_id": "LB-2C6674ACB41A", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OC)c1O"}, {"compound_id": "LB-B5C78C07D5A4", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CCC)c1O"}, {"compound_id": "LB-F116A282BECD", "smiles": "COc1cc(C(C)(C)CCCCCCN=C=S)cc(OC)c1[C@H]1C=C(CO)[C@H]2C[C@@H]1C2(C)C"}, {"compound_id": "LB-1FA85621B105", "smiles": "C=C(C)[C@H]1CCC(C(=O)O)=C[C@@H]1c1c(O)cc(CCCCC)cc1O"}, {"compound_id": "LB-7B411AD2346E", "smiles": "C=C(C)[C@H]1CCC(C(=O)O)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O"}, {"compound_id": "LB-0EFF2ACC2A82", "smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1"}, {"compound_id": "LB-A4F3CE873F8C", "smiles": "CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)c(CO)c1-2"}, {"compound_id": "LB-FCB8CDF55F51", "smiles": "Cc1ccc(S(=O)(=O)N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)cc1"}, {"compound_id": "LB-17AD11851EA8", "smiles": "O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1"}, {"compound_id": "LB-6D99DC600007", "smiles": "CS(=O)(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1"}, {"compound_id": "LB-BCB7509AEB9C", "smiles": "CS(=O)(=O)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1"}, {"compound_id": "LB-AF2F64CF65D6", "smiles": "O=S(=O)(c1ccc(Cl)cc1)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1"}]}

data/d2_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "D2",
+ "target": "CHEMBL217",
+ "type": "Ki",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 7684,
+ "n_test": 723,
+ "positive_rate": 0.22268326417704012,
+ "noise_floor": {
+  "pairs": 9912,
+  "compounds": 1109,
+  "median": 0.34678748622465605,
+  "mean": 0.47841370989999127,
+  "p75": 0.6887862236171962,
+  "p90": 1.049218022670182,
+  "sd_single": 0.4241256293439639
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.22268326417704012,
+   "mae": 0.7431373306048281
+  },
+  "최근접 이웃": {
+   "auroc": 0.7467562609137729,
+   "prauc": 0.3942640341197079,
+   "mae": 0.7674893484072555
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.8377246303132114,
+   "prauc": 0.5587742113484209,
+   "mae": 0.5160262850998159
+  }
+ },
+ "near_threshold": 167,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/d2_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "D2", "n": 723, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-4E6BFED74EBA", "smiles": "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC"}, {"compound_id": "LB-1EE764E54EC1", "smiles": "O=C(O)C(=O)O.c1ccc(N2CCN(CCCn3ccc4ccccc43)CC2)cc1"}, {"compound_id": "LB-4219160DE6A4", "smiles": "O=C(O)C(=O)O.c1ccc(N2CCN(CCCn3cnc4ccccc43)CC2)cc1"}, {"compound_id": "LB-71BA82349E61", "smiles": "O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4[nH]3)CC2)cc1"}, {"compound_id": "LB-CFC6748D6D5D", "smiles": "O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1"}, {"compound_id": "LB-2F4D6D77E072", "smiles": "O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1"}, {"compound_id": "LB-05260F63A2C5", "smiles": "O=C(O)C(=O)O.c1ccc(N2CCN(CCCN3CCCc4ccccc43)CC2)cc1"}, {"compound_id": "LB-626A17B3BA7A", "smiles": "O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCN1CCN(c2ccccc2)CC1"}, {"compound_id": "LB-01A3DED0C0D4", 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"LB-D769B30A4B31", "smiles": "Cn1ncc(CC(=O)N[C@H]2CC[C@](F)(CCN3CCc4nc(OCC(F)(F)C(F)F)sc4CC3)CC2)n1"}, {"compound_id": "LB-FA334D9B384F", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O"}, {"compound_id": "LB-2390CFACC0BD", "smiles": "Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12"}, {"compound_id": "LB-955157B957FA", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2)CC1"}, {"compound_id": "LB-A66B9CC2BEDB", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(C2CCCCC2)CC1"}, {"compound_id": "LB-7AE0B877F2F0", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2-c2ccccc2)CC1"}, {"compound_id": "LB-428079EBCC58", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(-c3ccccc3)c2)CC1"}, {"compound_id": "LB-805DCC394EF8", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1"}, {"compound_id": "LB-0B4995F475D8", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1"}, {"compound_id": "LB-08E0E6F94081", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(F)cc2)CC1"}, {"compound_id": "LB-AB3EAFCF1DF7", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Br)cc2)CC1"}, {"compound_id": "LB-2377DCA7CF38", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(I)cc2)CC1"}, {"compound_id": "LB-C214F26A779D", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1"}, {"compound_id": "LB-38230D276A19", "smiles": "COC(=O)c1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1"}, {"compound_id": "LB-6DA937704731", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c2c1OCC2"}, {"compound_id": "LB-CA1A728BF662", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C"}]}

data/halflife_card.json ADDED Viewed

	@@ -0,0 +1,46 @@

+{
+ "board": "HalfLife",
+ "target": "—",
+ "type": "반감기 (log hr)",
+ "cut": 2023,
+ "threshold": 0.5,
+ "n_train": 38688,
+ "n_test": 6363,
+ "positive_rate": 0.267012415527267,
+ "noise_floor": {
+  "pairs": 24325,
+  "compounds": 2286,
+  "median": 0.34052580700480867,
+  "mean": 0.49499980639202773,
+  "p75": 0.6769530163351958,
+  "p90": 1.1630162700711613,
+  "sd_single": 0.43882961559576933
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.267012415527267,
+   "mae": 0.5529311065776606
+  },
+  "최근접 이웃": {
+   "auroc": 0.5499541527303419,
+   "prauc": 0.29098491531129395,
+   "mae": 0.7091985423146681
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.5906132226907765,
+   "prauc": 0.36320452984772483,
+   "mae": 0.5434372154710141
+  }
+ },
+ "near_threshold": 2812,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 단위 환산과 선별이 본 판본을 만든다",
+ "source": "ChEMBL_37 재큐레이션",
+ "axis": "E",
+ "desc_ko": "반감기 — 몸에 얼마나 머무나",
+ "desc_en": "Half-life — how long it stays",
+ "built": "2026-08-22"
+}

data/halflife_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff

data/ht2a_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "HT2A",
+ "target": "CHEMBL224",
+ "type": "Ki",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 4040,
+ "n_test": 603,
+ "positive_rate": 0.5771144278606966,
+ "noise_floor": {
+  "pairs": 2335,
+  "compounds": 385,
+  "median": 0.25884124508242223,
+  "mean": 0.37687236405196906,
+  "p75": 0.5264828695491621,
+  "p90": 0.9678153166285988,
+  "sd_single": 0.33410670571983075
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.5771144278606966,
+   "mae": 1.2415659404719332
+  },
+  "최근접 이웃": {
+   "auroc": 0.6884719405003381,
+   "prauc": 0.694813988065553,
+   "mae": 1.0750628226185892
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.789080459770115,
+   "prauc": 0.8220274396676084,
+   "mae": 1.1427947863139256
+  }
+ },
+ "near_threshold": 78,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/ht2a_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "HT2A", "n": 603, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-4098EC0CD5E3", "smiles": "Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1"}, {"compound_id": "LB-CB790282DFB3", "smiles": "CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O"}, {"compound_id": "LB-C40745F7BEC6", "smiles": "COc1cc(Br)c(OC)c(CCNCc2cccc(F)c2)c1"}, {"compound_id": "LB-A81E4FFA62A8", "smiles": "CCc1cc(OC)cc(CCNCc2cccc(F)c2)c1OC"}, {"compound_id": "LB-BF5A9248769B", "smiles": "COc1c(Br)cc([18F])cc1CCNCc1cccc2c1OCO2"}, {"compound_id": "LB-FBF3C22B8704", "smiles": "COc1c(Br)cc([18F])cc1CCNCc1ccccc1O"}, {"compound_id": "LB-06278ED86241", "smiles": "COc1ccc(C(=O)N(Cc2ccc(C)cc2)C2CCN(C)CC2)cc1"}, {"compound_id": "LB-41A69C714ED0", "smiles": "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"}, {"compound_id": "LB-E60153CD16C4", "smiles": "COc1cc(CCNCc2ccccc2O[11CH3])c(OC)cc1Br"}, {"compound_id": "LB-2E9FF2AA5926", "smiles": "[11CH3]N1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1"}, {"compound_id": "LB-BFABFAD728D7", "smiles": "[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]"}, {"compound_id": "LB-010B69C02254", "smiles": "[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]"}, {"compound_id": "LB-33CDBABC2541", "smiles": "Nc1nc(N)nc(NCCCCN2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-21376C3B6327", "smiles": "COc1ccccc1N1CCN(CCCCNc2nc(N)nc(N)n2)CC1"}, {"compound_id": "LB-953C0AEBC082", "smiles": "Nc1nc(N)nc(NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1"}, {"compound_id": "LB-80D97A3F3890", "smiles": "Nc1nc(N)nc(NCCCCCN2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-67AB59ACEC0B", "smiles": "COc1ccccc1N1CCN(CCCCCNc2nc(N)nc(N)n2)CC1"}, {"compound_id": "LB-0EFF4950790A", "smiles": "Nc1nc(N)nc(NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1"}, {"compound_id": "LB-A349C2746E3D", "smiles": "Nc1nc(N)nc(NCCCCCCN2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-BE7416050F1C", "smiles": "COc1ccccc1N1CCN(CCCCCCNc2nc(N)nc(N)n2)CC1"}, {"compound_id": "LB-58E026DE7693", "smiles": "Nc1nc(N)nc(NCCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1"}, {"compound_id": "LB-4CB5F05A1177", "smiles": "Nc1nc(NCCc2c[nH]c3ccccc23)nc(NCCN2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-2179B02B2A50", "smiles": "Nc1nc(NCCCCN2CCN(c3ccccc3)CC2)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-CE158D32B4B9", "smiles": "COc1ccccc1N1CCN(CCCCNc2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1"}, {"compound_id": "LB-3EDD7D5FDAD0", "smiles": "Nc1nc(NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-E6448140ACA7", "smiles": "Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3ccccc3)CC2)n1"}, {"compound_id": "LB-8297ADAE5E79", "smiles": "COc1ccccc1N1CCN(c2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1"}, {"compound_id": "LB-25491414EE07", "smiles": "Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3cccc(Cl)c3Cl)CC2)n1"}, {"compound_id": "LB-09DA8CE5E6EA", "smiles": "Nc1nc(NCCNc2ccccc2)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-04C65AE167D5", "smiles": "COc1ccccc1NCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-CD9A7B417BE8", "smiles": "Nc1nc(NCCNc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-6507292A1B8F", "smiles": "COc1ccccc1OCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-B02B37DEB40D", "smiles": "Nc1nc(NCCOc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-68B7FAFEA250", "smiles": "COc1ccccc1CCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-7789B663F823", "smiles": "Nc1nc(NCCc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1"}, {"compound_id": "LB-BF6C074E6D5E", "smiles": "CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)cc2)CC1"}, {"compound_id": "LB-53930677F754", "smiles": "COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1"}, {"compound_id": "LB-3A81029F6D7C", "smiles": "COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1"}, {"compound_id": "LB-A37D1E267B8B", "smiles": "COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl"}, {"compound_id": "LB-95058D2FE6DB", "smiles": "COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(F)cc32)cc1OC.Cl"}, {"compound_id": "LB-E9ECF8F4014D", "smiles": "C=CCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-4DB261BE3922", "smiles": "CCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-5BDAD87B4466", "smiles": "CCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-C92E04D5D019", "smiles": "CCCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-5DD92AEAE441", "smiles": "CCCCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-5F82FF460451", "smiles": "COc1cc2c(cc1OC)-c1c(OC)c(OC(C)C)cc3c1[C@H](C2)N(C)CC3"}, {"compound_id": "LB-8D209849B24B", "smiles": "CCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-8133B123325E", "smiles": "CCCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": "LB-5A0D193EC644", "smiles": "CCCCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2"}, {"compound_id": 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{"compound_id": "LB-212864026B0E", "smiles": "CNCc1cc(OCc2cc(Cl)ccc2F)n(CC2CC3CCC2C3)n1"}, {"compound_id": "LB-4DBDE86754CC", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(CC2CCC(F)(F)CC2)n1"}, {"compound_id": "LB-53FEF7910C6A", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(CC2(F)CCCCC2)n1"}, {"compound_id": "LB-6CBD64D1BAFF", "smiles": "CNCc1cc(OCc2cc(Cl)ccc2F)n(CC2CC2)n1"}, {"compound_id": "LB-50B275E2FF47", "smiles": "CNCc1cc(OCc2ccc(F)cc2)n(CC2CCCC2)n1"}, {"compound_id": "LB-F1DAE32109AD", "smiles": "CNCc1cc(OCc2ccccc2Cl)n(CC2CCCC2)n1"}, {"compound_id": "LB-E55395A48831", "smiles": "CNCc1cc(OCc2ccc(F)cc2F)n(CC2CCCC2)n1"}, {"compound_id": "LB-046FD4933C94", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(CC2CCCC2)n1"}, {"compound_id": "LB-76C5F175C172", "smiles": "CNCc1cc(OCc2cc(Cl)ccc2F)n(CC2CCCC2)n1"}, {"compound_id": "LB-81918EF32F26", "smiles": "CNCc1cc(OCc2ccccc2C#N)n(CC2CCCC2)n1"}, {"compound_id": "LB-7C603736EF70", "smiles": "CNCc1cc(OCc2ccccc2F)n(Cc2ccc(F)cc2)n1"}, {"compound_id": "LB-E0FF3E251E3F", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(Cc2ccc(F)cc2)n1"}, {"compound_id": "LB-B50B13370A79", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(Cc2ccc(Cl)cc2)n1"}, {"compound_id": "LB-9B0B9C3DF75D", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(Cc2ccc(C)cc2)n1"}, {"compound_id": "LB-42E0114FAE54", "smiles": "CCCCn1nc(CNC)cc1OCc1cc(F)ccc1F"}, {"compound_id": "LB-7218DED4FA8A", "smiles": "CNCc1cc(OCc2cc(Cl)ccc2F)n(CC(C)C)n1"}, {"compound_id": "LB-4CCA99B1EA6E", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(CC(C)(C)C)n1"}, {"compound_id": "LB-54175FACEE72", "smiles": "CNCc1cc(OCc2cc(Cl)ccc2F)n(CC(C)(C)C)n1"}, {"compound_id": "LB-330A9188775E", "smiles": "CCC(CC)Cn1nc(CNC)cc1OCc1cc(Cl)ccc1F"}, {"compound_id": "LB-CBCB10B76382", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)(C)C)n1"}, {"compound_id": "LB-A033666A550C", "smiles": "CNCc1cc(OCc2cc(F)ccc2F)n(CCC(C)C)n1"}, {"compound_id": "LB-AF21ED48F5DF", "smiles": "CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)CO)n1"}, {"compound_id": "LB-33140894D24F", "smiles": "CNCc1cc(OCc2cc(F)c(F)cc2F)n(CC2CCCC2)n1"}, {"compound_id": "LB-95C716F95EC7", "smiles": "CNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)C)n1"}, {"compound_id": "LB-B4C6C6462E8C", "smiles": "CNCc1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)(C)C)n1"}, {"compound_id": "LB-0C6ECBEEDF44", "smiles": "CNCc1cc(OCc2cc(F)c(F)cc2F)n(Cc2ccc(C)cc2)n1"}, {"compound_id": "LB-2BD31CECC01A", "smiles": "CNCc1cc(OCc2ccccc2)n(C(C)C2CCCC2)n1"}, {"compound_id": "LB-72AD67DA4498", "smiles": "CNCc1cc(OCc2cc(Cl)ccc2F)n(C(C)C2CCCC2)n1"}, {"compound_id": "LB-9838985B1E36", "smiles": "CNCc1cc(OCc2ccccc2)n(C(C)C2CCCCC2)n1"}, {"compound_id": "LB-B4AD40FC65D1", "smiles": "CNCc1cc(OCc2ccccc2F)n(C(C)C2CCCCC2)n1"}, {"compound_id": "LB-E7ADE9A05063", "smiles": "CNCc1cc(OCc2ccc(F)cc2)n(C(C)C2CCCCC2)n1"}, {"compound_id": "LB-47AB2A30B3F0", "smiles": "CNCc1cc(OCC2CC=CC=C2Cl)n(C(C)C2CCCCC2)n1"}, {"compound_id": "LB-14E518458314", "smiles": "CNCc1cc(OCc2ccccc2C)n(C(C)C2CCCCC2)n1"}, {"compound_id": "LB-5D52C9F62A93", "smiles": 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"Fc1ccc(F)c(COc2cc(CNC3CC3)nn2CC2CCCCC2)c1"}, {"compound_id": "LB-B10D26617927", "smiles": "CCNCc1cc(OCc2cc(F)ccc2F)n(CC2CCCCC2)n1"}, {"compound_id": "LB-A9D8B9BF24C6", "smiles": "NCc1cc(OCc2cc(F)ccc2F)n(CC2CCCC2)n1"}, {"compound_id": "LB-F26633ED4711", "smiles": "CNCc1cc(OC(F)(F)c2ccccc2)n(CC2CCCCC2)n1"}, {"compound_id": "LB-FF72F1C83137", "smiles": "CNCc1nn(CC2CCCCC2)c(OCc2cc(F)ccc2F)c1F"}, {"compound_id": "LB-728CA3CCE2B9", "smiles": "CN(Cc1cc(OCc2cc(F)ccc2F)n(CC2CCCC2)n1)C(=O)OC(C)(C)C"}, {"compound_id": "LB-4EE1785FE1B3", "smiles": "CNCc1cc(OCc2cccc(Cl)c2)n(CC2OC3CCC2CC3)n1"}, {"compound_id": "LB-E291681DAFAC", "smiles": "COc1cc(C(F)(F)F)c(OC)cc1C1CCCNC1"}, {"compound_id": "LB-5F1EA1BF3503", "smiles": "C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14"}, {"compound_id": "LB-F90202472FFC", "smiles": "C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14"}, {"compound_id": "LB-DDA8B6479547", "smiles": "C[N+](C)(C)CCc1c[nH]c2cccc(O)c12.[I-]"}, {"compound_id": "LB-2DC058C9C094", "smiles": "CN(C)CCc1c(Cl)[nH]c2ccccc12"}, {"compound_id": "LB-AE3AE5C9006F", "smiles": "CC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12"}, {"compound_id": "LB-2157CFE2BBFC", "smiles": "CC(=O)Oc1cccc2[nH]c(Br)c(CCN(C)C)c12"}, {"compound_id": "LB-BDF428EE8CBE", "smiles": "CC(=O)Nc1cccc2[nH]cc(CCN(C)C)c12"}, {"compound_id": "LB-2BD6FF3CF702", "smiles": "CNC(=O)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-048E7ABA201C", "smiles": "O=C(NC1CC1)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-595752F38D0F", "smiles": "O=C(NCC1CC1)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-CEAFA2345CB3", "smiles": "CCOCCNC(=O)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-D5A0EB764E05", "smiles": "CCCOCCNC(=O)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-D83841C7FE3B", "smiles": "CCSCCNC(=O)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-46A9D630216F", "smiles": "O=C(NCCOc1ccccc1)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-A51B09836E24", "smiles": "COC(C)CNC(=O)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-46B571D79010", "smiles": "O=C(NCCCl)c1ccc2c3c1CCN3CCNC2"}, {"compound_id": "LB-AEA043A41D7F", "smiles": "CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2"}, {"compound_id": "LB-4F2DEF581E91", "smiles": "CCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2"}, {"compound_id": "LB-644753DAFF15", "smiles": "CCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2"}, {"compound_id": "LB-E686A9DF4FBB", "smiles": "COCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2"}, {"compound_id": "LB-11F73D1B0869", "smiles": "O=C(NCCCF)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2"}, {"compound_id": "LB-908FC9017FA4", "smiles": "O=C(NCC(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2"}, {"compound_id": "LB-33561C102816", "smiles": "O=C(NCC(F)(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2"}, {"compound_id": "LB-6253C84D97DF", "smiles": "CNC(=O)c1ccc2c3c1C(CC(F)F)CN3CCNC2"}, {"compound_id": "LB-3DE769D524B6", "smiles": "CCC1CN2CCNCc3ccc(C(=O)NCCF)c1c32"}, {"compound_id": "LB-5836C0EBD8A8", "smiles": "CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32"}, {"compound_id": "LB-364FB36B6F6B", "smiles": "CCC1CN2CCNCc3ccc(C(=O)NC)c1c32"}]}

data/kappaopioid_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "KappaOpioid",
+ "target": "CHEMBL237",
+ "type": "Ki",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 3706,
+ "n_test": 295,
+ "positive_rate": 0.38305084745762713,
+ "noise_floor": {
+  "pairs": 2357,
+  "compounds": 231,
+  "median": 0.3521825181113627,
+  "mean": 0.5063303401470752,
+  "p75": 0.8030824126283989,
+  "p90": 1.2218487496163561,
+  "sd_single": 0.4488744150240029
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.38305084745762713,
+   "mae": 1.0614238195593801
+  },
+  "최근접 이웃": {
+   "auroc": 0.6450452202664592,
+   "prauc": 0.47691678353145284,
+   "mae": 1.1962111779063482
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6877613536905572,
+   "prauc": 0.5696448931790548,
+   "mae": 0.9277110070811073
+  }
+ },
+ "near_threshold": 81,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/kappaopioid_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "KappaOpioid", "n": 295, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-58CDBD6B455E", "smiles": "C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5"}, {"compound_id": "LB-922FEAC386FB", "smiles": "CN(CCCNC(=O)c1ccc2ccccc2n1)Cc1ccccc1"}, {"compound_id": "LB-C086C378358A", "smiles": "CN(CCCNC(=O)c1cc2ccccc2o1)Cc1ccccc1"}, {"compound_id": "LB-9232942ED998", "smiles": "COc1ccc(CN(C)CCCNC(=O)c2ccco2)cc1OC"}, {"compound_id": "LB-512E6CF3CA9D", "smiles": "C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1"}, {"compound_id": "LB-38CCA3D469B7", "smiles": "C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1"}, {"compound_id": "LB-4E0B24933501", "smiles": "C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1"}, {"compound_id": "LB-4BE137F8D043", "smiles": 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"LB-AFA15AA32D70", "smiles": "COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)C6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315"}, {"compound_id": "LB-12FBBD0D5DA7", "smiles": "COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)OCc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315"}, {"compound_id": "LB-CC306D0F5502", "smiles": "COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)OCC(C)C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315"}, {"compound_id": "LB-159360CAC0D9", "smiles": "COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315"}, {"compound_id": "LB-82587ADCB960", "smiles": "COc1ccc(C(=O)Nc2cccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1"}, {"compound_id": "LB-CFCB5DD991E7", "smiles": "COc1cccc(C(=O)Nc2cccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)c1"}, {"compound_id": "LB-87B0E96C927E", "smiles": "COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccc(C)c(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315"}, {"compound_id": "LB-6311347A6F50", "smiles": "COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccc(Cl)c(Cl)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315"}, {"compound_id": "LB-228B28374139", "smiles": "COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6cnn(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315"}, {"compound_id": "LB-AEDD4E613ED4", "smiles": "COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(N)c4)[C@@H](C2)N(CC2CC2)CC[C@]315"}, {"compound_id": "LB-0D27B7E9EB24", "smiles": "C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C"}, {"compound_id": "LB-180E2C7D0459", "smiles": "C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1"}]}

data/ld50_card.json ADDED Viewed

	@@ -0,0 +1,46 @@

+{
+ "board": "LD50",
+ "target": "—",
+ "type": "급성독성 (pLD50)",
+ "cut": 2010,
+ "threshold": 3.5,
+ "n_train": 3475,
+ "n_test": 1180,
+ "positive_rate": 0.3855932203389831,
+ "noise_floor": {
+  "pairs": 891,
+  "compounds": 179,
+  "median": 0.21085336531489274,
+  "mean": 0.35951504753983593,
+  "p75": 0.4578904459221129,
+  "p90": 0.8450980400142569,
+  "sd_single": 0.31871901377645034
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.3855932203389831,
+   "mae": 0.8688560112137144
+  },
+  "최근접 이웃": {
+   "auroc": 0.5739825691549829,
+   "prauc": 0.42973106480844137,
+   "mae": 1.0314808196672518
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6002303902993559,
+   "prauc": 0.5210656748284452,
+   "mae": 0.8616664269306642
+  }
+ },
+ "near_threshold": 325,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 단위 환산과 선별이 본 판본을 만든다",
+ "source": "ChEMBL_37 재큐레이션",
+ "axis": "T",
+ "desc_ko": "급성독성 — 치사량",
+ "desc_en": "Acute toxicity — lethal dose",
+ "built": "2026-08-22"
+}

data/ld50_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff

data/logp_card.json ADDED Viewed

	@@ -0,0 +1,46 @@

+{
+ "board": "LogP",
+ "target": "—",
+ "type": "logP (분배계수)",
+ "cut": 2018,
+ "threshold": 3.0,
+ "n_train": 14322,
+ "n_test": 2707,
+ "positive_rate": 0.48762467676394533,
+ "noise_floor": {
+  "pairs": 3308,
+  "compounds": 947,
+  "median": 0.18000000000000005,
+  "mean": 0.4942339177750907,
+  "p75": 0.7100000000000002,
+  "p90": 1.46,
+  "sd_single": 0.43815063632543505
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.48762467676394533,
+   "mae": 1.5382285555966013
+  },
+  "최근접 이웃": {
+   "auroc": 0.6323245067837715,
+   "prauc": 0.5744732830005632,
+   "mae": 1.668188289619505
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.732984040112735,
+   "prauc": 0.6911403758592809,
+   "mae": 1.2655529918122463
+  }
+ },
+ "near_threshold": 508,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 단위 환산과 선별이 본 판본을 만든다",
+ "source": "ChEMBL_37 재큐레이션",
+ "axis": "A",
+ "desc_ko": "친유성 — 기름과 물 사이 분배",
+ "desc_en": "Lipophilicity — octanol/water partition",
+ "built": "2026-08-22"
+}

data/logp_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff

data/malaria_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "Malaria",
+ "target": "CHEMBL364",
+ "type": "IC50",
+ "cut": 2022,
+ "threshold": 6.0,
+ "n_train": 19512,
+ "n_test": 2706,
+ "positive_rate": 0.4460458240946046,
+ "noise_floor": {
+  "pairs": 385539,
+  "compounds": 1317,
+  "median": 0.45725540422386146,
+  "mean": 0.6224045444890101,
+  "p75": 0.8468709883371837,
+  "p90": 1.3010299956639813,
+  "sd_single": 0.551777078447704
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.4460458240946046,
+   "mae": 0.8821432835344266
+  },
+  "최근접 이웃": {
+   "auroc": 0.6236861580738996,
+   "prauc": 0.5217443994973343,
+   "mae": 1.0723281845956392
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6999872325820087,
+   "prauc": 0.6570173061925378,
+   "mae": 0.74858430825632
+  }
+ },
+ "near_threshold": 1082,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/malaria_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff

data/muopioid_card.json ADDED Viewed

	@@ -0,0 +1,43 @@

+{
+ "board": "MuOpioid",
+ "target": "CHEMBL233",
+ "type": "Ki",
+ "cut": 2022,
+ "threshold": 7.0,
+ "n_train": 5296,
+ "n_test": 337,
+ "positive_rate": 0.5133531157270029,
+ "noise_floor": {
+  "pairs": 3610,
+  "compounds": 332,
+  "median": 0.24303804868629442,
+  "mean": 0.41218657346172144,
+  "p75": 0.6320232147054057,
+  "p90": 1.1271047983648081,
+  "sd_single": 0.36541362895542684
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.5133531157270029,
+   "mae": 1.0431597425069126
+  },
+  "최근접 이웃": {
+   "auroc": 0.6085401099675737,
+   "prauc": 0.5770486733655058,
+   "mae": 1.2665556361251376
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6174397293105879,
+   "prauc": 0.6876601677327716,
+   "mae": 0.8793462498209669
+  }
+ },
+ "near_threshold": 66,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P1",
+ "answer_grade_note": "정답이 ChEMBL 에 공개되어 있다. 조회 방어는 8조가 맡는다",
+ "source": "ChEMBL_37",
+ "built": "2026-08-22"
+}

data/muopioid_test.json ADDED Viewed

	@@ -0,0 +1 @@

+ {"board": "MuOpioid", "n": 337, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-0216CEFC98BC", "smiles": "Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1"}, {"compound_id": "LB-B91B5018BA69", "smiles": "C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F"}, {"compound_id": "LB-54AAFF6C6939", "smiles": "Clc1ccc(Nc2nc3ccccc3c3[nH]c([C@@H]4C[C@@H]5CCC[C@@H](C5)C4)nc23)cc1Cl"}, {"compound_id": "LB-0A9E4AFD8835", "smiles": "CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1"}, {"compound_id": "LB-A5C94CC6B62B", "smiles": "CCC(=O)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1"}, {"compound_id": "LB-9511DF2F429F", "smiles": "CCC(=O)N(CCc1ccccc1)C1CCN(Cc2ccccc2)CC1"}, {"compound_id": "LB-E9E2E0644E2E", "smiles": "CCC(=O)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-7A0A530F3C33", "smiles": "CCC(=O)N(CCc1ccccc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-D7736E15DB58", "smiles": "CCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-8F84A76EF65B", "smiles": "CCC(=O)N(Cc1ccc(OC)cc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-200DCB031DE3", "smiles": "CCC(=O)N(Cc1ccccc1F)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-2AD2096340F6", "smiles": "CCC(=O)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-43ABBF3F6CD0", "smiles": "CCCC(=O)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-A15C00ABA84B", "smiles": "O=C(c1ccco1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-A48B4B181ABD", "smiles": "O=C(C1CCCC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-273E9281B81D", "smiles": "O=C(C1CC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-AE8872958DD4", "smiles": "CCCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-8D07988418D9", "smiles": "O=C(c1ccco1)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-8206DCDC6BA4", "smiles": "COCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1"}, {"compound_id": "LB-23C0200F6280", "smiles": 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"CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCCC2)CC1"}, {"compound_id": "LB-4598132C1CB1", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCCCC2)CC1"}, {"compound_id": "LB-EDB053702934", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCc3ccccc32)CC1"}, {"compound_id": "LB-65258BD97A73", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2CCCC2)CC1"}, {"compound_id": "LB-C5900883CBC2", "smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2CCCCC2)CC1"}, {"compound_id": "LB-255F70E444A2", "smiles": "c1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CC2)cc1"}, {"compound_id": "LB-2CC143396FFE", "smiles": "CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1"}, {"compound_id": "LB-AFA4175FB6CF", "smiles": "CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1"}, {"compound_id": "LB-16CFCA70DA3F", "smiles": "CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1"}, {"compound_id": "LB-60146CA27229", "smiles": "CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2"}]}

data/ppb_card.json ADDED Viewed

	@@ -0,0 +1,46 @@

+{
+ "board": "PPB",
+ "target": "—",
+ "type": "혈장단백결합 (%)",
+ "cut": 2018,
+ "threshold": 90.0,
+ "n_train": 3417,
+ "n_test": 2551,
+ "positive_rate": 0.591140729125833,
+ "noise_floor": {
+  "pairs": 852,
+  "compounds": 198,
+  "median": 2.0,
+  "mean": 6.1890945115135265,
+  "p75": 5.594999999999999,
+  "p90": 15.0,
+  "sd_single": 5.486785914462347
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.591140729125833,
+   "mae": 16.129082712661702
+  },
+  "최근접 이웃": {
+   "auroc": 0.5719407010485464,
+   "prauc": 0.6291019001438642,
+   "mae": 19.863955311642496
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6921824414881577,
+   "prauc": 0.7432418142965694,
+   "mae": 17.606392864276327
+  }
+ },
+ "near_threshold": 656,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 단위 환산과 선별이 본 판본을 만든다",
+ "source": "ChEMBL_37 재큐레이션",
+ "axis": "D",
+ "desc_ko": "혈장단백결합 — 유리 약물 비율을 정한다",
+ "desc_en": "Plasma protein binding — sets the free fraction",
+ "built": "2026-08-22"
+}

data/ppb_test.json ADDED Viewed

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data/vdss_card.json ADDED Viewed

	@@ -0,0 +1,46 @@

+{
+ "board": "Vdss",
+ "target": "—",
+ "type": "분포용적 (log L/kg)",
+ "cut": 2020,
+ "threshold": 0.0,
+ "n_train": 8169,
+ "n_test": 2870,
+ "positive_rate": 0.7268292682926829,
+ "noise_floor": {
+  "pairs": 1878,
+  "compounds": 726,
+  "median": 0.04183606904758208,
+  "mean": 0.16112523920550223,
+  "p75": 0.18330883859502306,
+  "p90": 0.4175355647354183,
+  "sd_single": 0.14284152411835305
+ },
+ "baselines": {
+  "상수 예측": {
+   "auroc": 0.5,
+   "prauc": 0.7268292682926829,
+   "mae": 0.43839036216659494
+  },
+  "최근접 이웃": {
+   "auroc": 0.5661039583618682,
+   "prauc": 0.7544468761477419,
+   "mae": 0.5589995947745321
+  },
+  "Morgan+LightGBM": {
+   "auroc": 0.6921987814780755,
+   "prauc": 0.8444762212290994,
+   "mae": 0.39841264424138273
+  }
+ },
+ "near_threshold": 527,
+ "split_grade": "T",
+ "split_grade_note": "최초 보고 연도 기준 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 단위 환산과 선별이 본 판본을 만든다",
+ "source": "ChEMBL_37 재큐레이션",
+ "axis": "D",
+ "desc_ko": "분포용적 — 조직으로 얼마나 퍼지나",
+ "desc_en": "Volume of distribution",
+ "built": "2026-08-22"
+}

data/vdss_test.json ADDED Viewed

The diff for this file is too large to render. See raw diff