boards: add cardiac safety margin (selectivity)

board_meta.json

@@ -140,6 +140,10 @@
   "LD50": {
    "ko": "급성독성 — 치사량",
    "en": "Acute toxicity — lethal dose"
+  },
+  "Selectivity": {
+   "ko": "심장 안전역 — 표적 세기와 hERG 세기의 차이",
+   "en": "Cardiac safety margin — target potency minus hERG"
   }
  }
 }

categories.json

@@ -99,7 +99,8 @@
     "ABL1",
     "BRAF",
     "KIT",
-    "ALK"
+    "ALK",
+    "Selectivity"
    ],
    "desc_en": "Which of several hundred kinases are engaged, and which are spared"
   },

data/selectivity_card.json

@@ -0,0 +1,48 @@
+{
+ "board": "Selectivity",
+ "target": "—",
+ "type": "심장 안전역 (표적 p − hERG p)",
+ "cut": 2018,
+ "threshold": 0.0,
+ "n_train": 735,
+ "n_test": 300,
+ "positive_rate": 0.92,
+ "noise_floor": {
+  "sd_single": 0.6227901202607503,
+  "kind": "combined",
+  "herg": 0.4210538663630575,
+  "target_median": 0.4588912458471183,
+  "pairs": 5185,
+  "compounds": 857
+ },
+ "baselines": {
+  "상수 예측": {
+   "mae": 1.3196423104528394,
+   "auroc": 0.5,
+   "prauc": null
+  },
+  "최근접 이웃": {
+   "mae": 1.2996777120767595,
+   "auroc": null,
+   "prauc": null
+  },
+  "Morgan+LightGBM": {
+   "mae": 1.2147192015582369,
+   "auroc": null,
+   "prauc": null
+  },
+  "양쪽 따로 예측해 빼기": {
+   "mae": 1.0795020109199338,
+   "auroc": null,
+   "prauc": null
+  }
+ },
+ "near_threshold": 34,
+ "split_grade": "T",
+ "split_grade_note": "두 측정 중 늦은 최초 보고 연도로 시간 분할",
+ "answer_grade": "P2",
+ "answer_grade_note": "원자료는 공개지만 두 부문을 겹쳐 만든 이 판본은 우리 것이다",
+ "source": "ChEMBL_37 재큐레이션 · hERG x 표적 19종",
+ "axis": "K",
+ "built": "2026-08-23"
+}

data/selectivity_test.json

@@ -0,0 +1 @@
+{"board": "Selectivity", "n": 300, "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.", "note": "구조와 주표적만 포함한다. 안전역은 배포하지 않는다.", "compounds": [{"compound_id": "LB-C9038A33F429", "smiles": "CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2CCCOC2)c(=O)n4C)cn1", "target": "PI3KA"}, {"compound_id": "LB-8BF069833881", "smiles": "O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2", "target": "HT2A"}, {"compound_id": "LB-3ABFF48EF589", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)CC(C)O", "target": "HT2A"}, {"compound_id": "LB-011D7C5D9EC3", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12", "target": "ABL1"}, {"compound_id": "LB-EB3DD4E9CDCE", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)CCO", "target": "HT2A"}, {"compound_id": "LB-C19F49DC0BF0", "smiles": "CC1OC2(CCN(CCc3ccc(F)cc3)CC2)CN(c2ccccc2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-283B7AEEB3E7", "smiles": "CC(C)N(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)[C@H](C)O", "target": "HT2A"}, {"compound_id": "LB-9FD854FF1315", "smiles": "CC(C)N(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)[C@@H](C)O", "target": "HT2A"}, {"compound_id": "LB-7B1C33902F9E", "smiles": "CC(O)C(=O)N(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(C)C", "target": "HT2A"}, {"compound_id": "LB-ADCAF750CA45", "smiles": "CCN(CCN1CCC(c2noc3cc(F)c(C)cc23)CC1)C(=O)[C@H](C)O", "target": "HT2A"}, {"compound_id": "LB-100E623FD66C", "smiles": "Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1", "target": "FLT3"}, {"compound_id": "LB-7DB5B8F4E5A4", "smiles": "CN1CCN(c2nc(N)nc(C(C)(C)[Se]c3ccc4ccccc4c3)n2)CC1", "target": "HT2A"}, {"compound_id": "LB-2D013ED69D6F", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C(F)(F)CO", "target": "HT2A"}, {"compound_id": "LB-2EA58987BD06", "smiles": "CC[C@@H](O)C(=O)N(CC)CCN1CCC(c2noc3cc(F)ccc23)CC1", "target": "HT2A"}, {"compound_id": "LB-E5160243121B", "smiles": "CC1OC2(CCN(CCc3cccc(F)c3)CC2)CN(c2ccccc2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-3E31EC021C89", "smiles": "CC1OC2(CCN(CCc3ccccc3)CC2)CN(CCc2ccccc2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-ECF90C33F048", "smiles": "CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2Cl)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-7BC53AFD3FA8", "smiles": "CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(C(F)(F)F)c2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-B3F95A21C2D4", "smiles": "Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)c1", "target": "BRAF"}, {"compound_id": "LB-4BF163B13B34", "smiles": "Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12", "target": "FLT3"}, {"compound_id": "LB-A6C8F1023F5D", "smiles": "O=C(NCCN1CCC(c2cccc(C(F)F)n2)CC1)C1CCOCC1", "target": "D2"}, {"compound_id": "LB-BE488461B0FF", "smiles": "Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1", "target": "HT2A"}, {"compound_id": "LB-BCF33D7181E9", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C1(O)CCCN(C(C)=O)C1", "target": "HT2A"}, {"compound_id": "LB-9FD95A996F78", "smiles": "CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(C#N)nc4)c(F)cc3O[C@@H]12", "target": "MAOB"}, {"compound_id": "LB-C8E7902F4B08", "smiles": "Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1F", "target": "MAOB"}, {"compound_id": "LB-6576C771DCF5", "smiles": "Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(Cl)ccc1N2", "target": "D2"}, {"compound_id": "LB-7D42BFD45F00", "smiles": "C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C2CC2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-C0AF7CB794B8", "smiles": "CCN(CCN1CCC(n2ncc3cc(F)ccc32)CC1)S(=O)(=O)CCO", "target": "HT2A"}, {"compound_id": "LB-8F670A0AE164", "smiles": "COCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-751C2A670E7E", "smiles": "CCN(CCCN1CCC(c2noc3cc(F)ccc23)CC1)S(=O)(=O)CCO", "target": "HT2A"}, {"compound_id": "LB-DC94C1559F7D", "smiles": "O=C(NCCN1CC=C(c2cccc(C(F)(F)F)n2)CC1)C1CCC(F)(F)CC1", "target": "D2"}, {"compound_id": "LB-6F3C8DA3F3D6", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C1CCCCC1O", "target": "HT2A"}, {"compound_id": "LB-04A47BB41A56", "smiles": "CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1F", "target": "MUOPIOID"}, {"compound_id": "LB-E8977A355329", "smiles": "CCN(CCN1CCC(n2ccc3cc(F)ccc32)CC1)C(=O)C(C)O", "target": "HT2A"}, {"compound_id": "LB-84699E1F26AF", "smiles": "C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1", "target": "HER2"}, {"compound_id": "LB-EEE0739FA72E", "smiles": "CN1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)CC1", "target": "ABL1"}, {"compound_id": "LB-4915A5C6FE46", "smiles": "Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1", "target": "D2"}, {"compound_id": "LB-2700B52F15E9", "smiles": "CC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1", "target": "VEGFR2"}, {"compound_id": "LB-325C94942311", "smiles": "CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1", "target": "KAPPAOPIOID"}, {"compound_id": "LB-1C2FD6192D92", "smiles": "C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(OC(F)(F)F)cc32)CCN1C", "target": "HT2A"}, {"compound_id": "LB-69DA50731863", "smiles": "Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1", "target": "FLT3"}, {"compound_id": "LB-8E0C02A0EAA1", "smiles": "FC(CCN1CCc2ccccc2CC1)Cc1ccccc1", "target": "MUOPIOID"}, {"compound_id": "LB-7D2C471D263C", "smiles": "CCN(CCN1CCC(C2NOc3cc(F)ccc32)CC1)C(=O)C(O)COC", "target": "HT2A"}, {"compound_id": "LB-2CBB56FE2DC4", "smiles": "NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(NC(=O)CN6CCOCC6)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12", "target": "PI3KA"}, {"compound_id": "LB-F1FE2CA0FAF8", "smiles": "CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl", "target": "KAPPAOPIOID"}, {"compound_id": "LB-8597CE0B2043", "smiles": "COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1", "target": "FLT3"}, {"compound_id": "LB-3A4FAE4CF44A", "smiles": "CCOc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2", "target": "HT2A"}, {"compound_id": "LB-26BAFEBA1781", "smiles": "COc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1", "target": "ABL1"}, {"compound_id": "LB-CC9132A7E67D", "smiles": "CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1", "target": "EGFR"}, {"compound_id": "LB-9C49D99BE454", "smiles": "CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOC(C)(C)C1)c1cccc(C(F)(F)F)n1", "target": "MUOPIOID"}, {"compound_id": "LB-1B1F221A6287", "smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", "target": "HER2"}, {"compound_id": "LB-A2D3FF8DC2EF", "smiles": "CCN1CC2(CCN(CCc3ccc(F)cc3)CC2)O[C@H](C)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-D8E513E12791", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)[C@@H](C)O", "target": "HT2A"}, {"compound_id": "LB-AA0DA345C5A1", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C(C)O", "target": "HT2A"}, {"compound_id": "LB-1CC41F3AE262", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)[C@H](C)O", "target": "HT2A"}, {"compound_id": "LB-8DE79D55C9CB", "smiles": "C[C@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(c2ncccc2C(F)(F)F)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-A71332D963FA", "smiles": "COC(=O)NC12CCC(n3cc(-c4cc(N)c(Cl)cc4F)c4c(N)ncnc43)(CC1)CC2", "target": "VEGFR2"}, {"compound_id": "LB-7CAD2D2E7B69", "smiles": "CC(C)C1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-B8FD045349B2", "smiles": "O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O", "target": "ACHE"}, {"compound_id": "LB-8612505C85E7", "smiles": "CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1", "target": "FLT3"}, {"compound_id": "LB-0215AA9EED93", "smiles": "CC1(C)OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-B1C0F166ABB2", "smiles": "CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1cccc(C(F)(F)F)n1", "target": "MUOPIOID"}, {"compound_id": "LB-1A4D4A438018", "smiles": "CCN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)C(O)C(C)C", "target": "HT2A"}, {"compound_id": "LB-5C5122D25278", "smiles": "c1cnc2c(NCC3CNCCS3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1", "target": "VEGFR2"}, {"compound_id": "LB-38D0357F6F16", "smiles": "Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(C)c2c1", "target": "VEGFR2"}, {"compound_id": "LB-D7D7AE8AA806", "smiles": "CCC(=O)N(CC1(C2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1", "target": "MUOPIOID"}, {"compound_id": "LB-D59717254EDC", "smiles": "c1ccc(COc2cccc(-c3nc4sccn4c3-c3ccncn3)c2)cc1", "target": "VEGFR2"}, {"compound_id": "LB-DD1CDF6D1A2C", "smiles": "CCC(=O)N(CC1(N2CCN(CCOc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1", "target": "MUOPIOID"}, {"compound_id": "LB-649E7BF1E735", "smiles": "CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1", "target": "MUOPIOID"}, {"compound_id": "LB-EF321E4FFADC", "smiles": "CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C", "target": "D2"}, {"compound_id": "LB-5E57EAF3CB2D", "smiles": "C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C", "target": "VEGFR2"}, {"compound_id": "LB-EE665D4566A9", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12", "target": "ABL1"}, {"compound_id": "LB-C72BE2897C3C", "smiles": "Cc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2", "target": "HT2A"}, {"compound_id": "LB-93AF74C69AB1", "smiles": "O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1", "target": "MAOB"}, {"compound_id": "LB-F1A4B2E0E07A", "smiles": "COCC(C)(C)C(=O)NCCN1CCC(c2cccc(C)n2)CC1", "target": "D2"}, {"compound_id": "LB-9BC61676271A", "smiles": "CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1", "target": "FLT3"}, {"compound_id": "LB-C2B995EFA78B", "smiles": "CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)cc2)CC1", "target": "HT2A"}, {"compound_id": "LB-656EA7772365", "smiles": 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"LB-B8056906BDE8", "smiles": "CCC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-86CA35BFFC81", "smiles": "CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12", "target": "FLT3"}, {"compound_id": "LB-C4302AF21BC1", "smiles": "CN1CC2(CCN(CCc3ccccc3)CC2)OC2(CC2)C1=O", "target": "MUOPIOID"}, {"compound_id": "LB-F56C00C86612", "smiles": "COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1", "target": "VEGFR2"}, {"compound_id": "LB-121C557C3DD9", "smiles": "COc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2", "target": "D2"}]}