Spaces:
Sleeping
Sleeping
File size: 10,385 Bytes
f3b883d | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 | {
"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, K. pneumoniae, & S. aureus vs Ampicillin, Linezolid, Amoxicillin, Meropenem, 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",
"Meropenem: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O",
"Avibactam: C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N"
],
"species": [
"Escherichia coli",
"Klebsiella pneumoniae",
"Staphylococcus aureus"
]
},
{
"label": "E. coli, P. aeruginosa, & S. aureus 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",
"Pseudomonas aeruginosa",
"Staphylococcus aureus"
]
},
{
"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": "E. coli & 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": [
"Escherichia coli"
]
},
{
"label": "E. coli, A. baumannii, & S. aureus 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": "E. coli, P. aeruginosa & S. aureus vs Debio-1452, Debio-1452-NH3, Fabimycin",
"strings": [
"Debio-1452: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)CC4)N=C3",
"Debio-1452-NH3: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@@H](C4)N)N=C3",
"Fabimycin: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@H](CC4)[NH3+])N=C3.[Cl-]"
],
"species": [
"Escherichia coli",
"Pseudomonas aeruginosa",
"Staphylococcus aureus"
]
},
{
"label": "E. coli, A. baumannii, K. pneumoniae, P. aeruginosa & S. aureus vs 6NDM, 6NDM-NH3",
"strings": [
"6NDM: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4)=C12)=O",
"6NDM-NH3: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4C[NH3+])=C12)=O"
],
"species": [
"Escherichia coli",
"Acinetobacter baumannii",
"Klebsiella pneumoniae",
"Pseudomonas aeruginosa",
"Staphylococcus aureus"
]
},
{
"label": "E. coli, K. pneumoniae, P. aeruginosa & S. aureus 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",
"Acinetobacter baumannii",
"Klebsiella pneumoniae",
"Pseudomonas aeruginosa",
"Staphylococcus aureus"
]
},
{
"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 & K. pneumoniae 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",
"Klebsiella pneumoniae"
]
}
],
"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"
}
]
} |