Flagging potential aggregators in Vortex
Promiscuous inhibition caused by small molecule aggregation is a major source of false positive results in high-throughput screening. A recent particularly valuable publication, Irwin, Duan, Torosyan, Doak, Ziebart, Sterling, Tumanian and Shoichet, J Med Chem, 2015, 58(1 7), 7076-7087 DOI, has collated over 12,000 organic molecules known to act as aggregators at concentrations used in screening campaigns, and provides a resource Aggregation Advisor that can be used to try and predict possible false positives. However in many instances it would be unwise to submit proprietary information to the public web service. Potential aggregators are flagged based on calculated LogP >3 and/or similarity >0.85 to a known aggregator (using path based fingerprint) this script calculates xLogP using the algorithm provided by Dotmatics and then uses OpenBabel fast search to calculate the closest similarity to a known aggregator.