To cite Aggregator Advisor, please use:
Irwin, Duan, Torosyan, Doak, Ziebart, Sterling, Tumanian and Shoichet,
J.Med.Chem, 2015, 58(17), 7076-7087.
There are also two nice blog posts that provide some background and perspective,
one at In the Pipeline
and the other at
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)
More information about aggregation, FAQ, and literature references are on the Help page. Examples of aggregators are listed in the Rogues' Gallery. We thank NIGMS for support (GM71630 to BKS).