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"line input examples": [
{
"label": "Y. pestis (plague) vs Ciprofloxacin, Ceftriaxone, Cefiderocol",
"strings": [
"Ciprofloxacin: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O",
"Ceftriaxone: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O",
"Cefiderocol: CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)[O-]"
],
"species": [
"Yersinia pestis"
]
},
{
"label": "E. coli vs Ampicillin, Linezolid, Amoxicillin, Avibactam",
"strings": [
"Ampicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C",
"Linezolid: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F",
"Amoxicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C",
"Avibactam: C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N"
],
"species": [
"Escherichia coli"
]
},
{
"label": "S. aureus vs Ampicillin, Linezolid, Amoxicillin, Avibactam",
"strings": [
"Ampicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C",
"Linezolid: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F",
"Amoxicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C",
"Avibactam: C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N"
],
"species": [
"Staphylococcus aureus"
]
},
{
"label": "E. coli vs Gepotidacin, Murepavadin, Zosurabalpin, Plazomicin, Iboxamycin",
"strings": [
"Murepavadin: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)[C@@H](C)O)CO)C)CCN)CCN)CC6=CNC7=CC=CC=C76)CCN)CCN)CCCN)CCN",
"Gepotidacin: C1CC2=CC(=NC=C2OC1)CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6",
"Zosurabalpin: CN1[C@H](C(=O)NCC2=C(C=CC=C2SC3=C(CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)C=CC=N3)C4=CC=C(C=C4)C(=O)O)CC5=CNC6=CC=CC=C65",
"Plazomicin: C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(=O)[C@H](CCN)O)O",
"Iboxamycin: C[C@@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)[C@@H]2[C@H]3[C@@H](C[C@@H](CCO3)CC(C)C)CN2)Cl"
],
"species": [
"Escherichia coli"
]
},
{
"label": "S. aureus vs Tetracycline, Anhydrotetracycline",
"strings": [
"Tetracycline: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O",
"Anhydrotetracycline: CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O"
],
"species": [
"Staphylococcus aureus"
]
},
{
"label": "A. baumannii vs Trimethoprim, Sulfamethoxazole",
"strings": [
"Trimethoprim: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N",
"Sulfamethoxazole: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N"
],
"species": [
"Acinetobacter baumannii"
]
},
{
"label": "E. coli vs Halicin, Abaucin, Compound 1 (from Wong, 2024)",
"strings": [
"Halicin: C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]",
"Abaucin: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F",
"Compound 1: ClC1=CC(Cl)=CC=C1OCC(NC2=C(C(O)=O)C=CC(Cl)=C2)=O"
],
"species": [
"Escherichia coli",
"Acinetobacter baumannii",
"Staphylococcus aureus"
]
},
{
"label": "A. baumannii vs Halicin, Abaucin, Compound 1 (from Wong, 2024)",
"strings": [
"Halicin: C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]",
"Abaucin: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F",
"Compound 1: ClC1=CC(Cl)=CC=C1OCC(NC2=C(C(O)=O)C=CC(Cl)=C2)=O"
],
"species": [
"Acinetobacter baumannii"
]
},
{
"label": "E. coli vs Teixobactin, Darobactin, Clovibactin",
"strings": [
"Teixobactin: CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C",
"Darobactin: C1[C@@H](C(=O)N[C@H](C(=O)NC2[C@@H](C3=CNC4=C3C=CC(=C4)[C@@H]([C@H](NC(=O)[C@@H](NC2=O)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)CCCN)OC6=CC=CC7=C6NC=C71)CC(=O)N)N",
"Clovibactin: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H]([C@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N)CC(C)C)CC(C)C"
],
"species": [
"Escherichia coli"
]
},
{
"label": "E. coli vs Doxorubicin, 5-FU, Carmofur, Etoposide, Bleomycin, Cyclophosphamide, Vincristine, Procarbazine, Oxaliplatin, Docetaxel, Gemcitabine",
"strings": [
"Doxorubicin: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O",
"5-FU: C1=C(C(=O)NC(=O)N1)F",
"Carmofur: CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F",
"Etoposide: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O",
"Bleomycin: CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O",
"Cyclophosphamide: C1CNP(=O)(OC1)N(CCCl)CCCl ",
"Vincristine: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O ",
"Procarbazine: CC(C)NC(=O)C1=CC=C(C=C1)CNNC",
"Oxaliplatin: C1CC[C@H]([C@@H](C1)[NH-])[NH-].C(=O)(C(=O)O)O.[Pt+2]",
"Docetaxel: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O",
"Gemcitabine: C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F"
],
"species": [
"Escherichia coli"
]
},
{
"label": "K. pneumoniae vs Trimethoprim, SCH-79797, Pemetrexed, Nolatrexed, Methotrexate, Raltitrexed",
"strings": [
"Trimethoprim: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N",
"SCH-79797: CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N",
"Pemetrexed: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O",
"Nolatrexed: CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3",
"Methotrexate: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O",
"Raltitrexed: CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1"
],
"species": [
"Klebsiella pneumoniae"
]
},
{
"label": "E. coli vs CHIR-090, SCH79797, DBeQ, Tenovin-6, Pyrimethamine, Aminopterin",
"strings": [
"CHIR-090: C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O",
"SCH79797: CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N",
"DBeQ: C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4",
"Tenovin-6: CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)CCCCN(C)C",
"Pyrimethamine: CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl",
"Aminopterin: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N"
],
"species": [
"Escherichia coli"
]
}
],
"file examples": [
{
"label": "E. coli training data from Stokes J. et al., Cell (2020)",
"file": "data/examples/stokes20-eco-1000.csv",
"column": "SMILES",
"species": "Escherichia coli"
},
{
"label": "A. baumannii training data from Liu G., Nature Chemical Biology (2023)",
"file": "data/examples/liu23-abau-1000.csv",
"column": "SMILES",
"species": "Acinetobacter baumannii"
},
{
"label": "S. aureus training data from Wong F., Nature (2024)",
"file": "data/examples/wong24-sau-tox-1000.csv",
"column": "SMILES",
"species": "Staphylococcus aureus"
}
]
} |