Active Learning Glide – Screen Billions of Compounds Efficiently and Cost Effectively
Dr. Matt Repasky
Vice President, Life Sciences Products
Docking has proven its value identifying novel hits from purchasable compound libraries. With the advent and rapid growth of made-on-demand libraries, purchasable compound space has grown from ~10 million compounds to well over a billion compounds. We illustrate how using an Active Learning approach combined with Glide enables cost effective and accurate screening of billion compound libraries. Application to A2A and SRC targets finds at least 70% of the best 1000 ligands from brute force docking of a 100 million compound library are found in the top-ranked 1000 ligands by ActiveLearning Glide followed by Glide redocking of 1 million compounds.