This tool has recently been updated. (June 2022). Please direct correspondence to chemistry4biology at gmail dot com

Aggregator Advisor identifies molecules that are known-to aggregate or may aggregate in biochemical assays. The approach is based on the chemical similarity to known aggregators, and physical properties.

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)

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).

Want to test for aggregation?

We will test molecules for colloidal aggregation without obligation (for academic researchers). Contact bshoichet at gmail dot com. Supported by NIH GM71630.

Caveat Emptor: this service is provided in the hope that it will be useful, but you use it at your own risk.

Aggregator Advisor is provided by the Shoichet Laboratory at UCSF.