Please cite: Irwin, Duan, Torosyan, Doak, Ziebart, Sterling, Tumanian and Shoichet, J.Med.Chem, 2015, 58(17), 7076-7087. Two blog posts provide additional perspective: In the Pipeline and Practical Fragments.
To use this service, enter the SMILES of the molecule(s) you are interested in, or use the WebME editor tool to draw and press "Search". For instance, you may try with:
- Quercetin: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O (identical)
- Caffeine: Cn1cnc2c1c(=O)n(c(=O)n2C)C (similar, low LogP)
- Estrodiol: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O (similar, high LogP)
- Morphine: CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O (no match, low LogP)
- High_LogP: C=C(CCC=C(C)C)[C@H]1CC(C)(C)CO[C@H]1C (high logP, no match)
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