Introducing the 'active search' method for iterative virtual screening

Garnett, Roman; G�rtner, Thomas; Vogt, Martin; Bajorath, J�rgen

Abstract

A method is introduced for sequential similarity searching for active compounds. Given a set of known actives and a screening database, a strategy is devised to optimally rank test compounds by observing the outcome of each iteration before selecting the next compound. This ‘active search’ approach is based upon Bayesian decision theory. A typical ranking procedure used in virtual compound screening corresponds to a myopic approximation to the optimal strategy. Exploratory active search represents a less-myopic approach and is shown to accurately identify a variety of active compounds in iterative virtual screening trials on 120 compound classes. Source code and data for the active search approach presented herein is made freely available.

Citation

Garnett, R., Gärtner, T., Vogt, M., & Bajorath, J. (2015). Introducing the 'active search' method for iterative virtual screening. Journal of Computer-Aided Molecular Design, 29(4), 305-314. https://doi.org/10.1007/s10822-015-9832-9

• Journal Article Type: Article
• Acceptance Date: Feb 1, 2015
• Online Publication Date: Feb 1, 2015
• Publication Date: Apr 30, 2015
• Deposit Date: Feb 16, 2017
• Print ISSN: 0920-654X
• Publisher: BMC
• Peer Reviewed: Peer Reviewed
• Volume: 29
• Issue: 4
• Pages: 305-314
• DOI: https://doi.org/10.1007/s10822-015-9832-9
• Public URL: https://nottingham-repository.worktribe.com/output/1115537
• Publisher URL: https://link.springer.com/article/10.1007/s10822-015-9832-9