Welcome to the Aggregator Advisor! This is a free service to suggest molecules that aggregate or may aggregate under biochemical assay conditions. Our approach is based on the chemical similarity to known aggregators, and physical properties.
 
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).

The Aggregator Advisor is completely free for everyone to use and is based on the most current information available to us. Caveat Emptor! This service is provided in the hope that it will be useful, but you must use it at your own risk.

Aggregator Advisor is provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). To cite Aggregator Advisor, please reference: Doak, Tumanian, Irwin and Shoichet, manuscript in preparation.