Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy
Journal of Chemical Information and Modeling2012Vol. 52(11), pp. 2937–2949
Citations Over TimeTop 10% of 2012 papers
Gregory A. Bakken, Andrew Bell, Markus Boehm, Jeremy R. Everett, Rosalia Gonzales, David Hepworth, Jacquelyn Klug‐McLeod, Jerry Lanfear, Jens Loesel, John P. Mathias, Terence P. Wood
Abstract
High Throughput Screening (HTS) is a successful strategy for finding hits and leads that have the opportunity to be converted into drugs. In this paper we highlight novel computational methods used to select compounds to build a new screening file at Pfizer and the analytical methods we used to assess their quality. We also introduce the novel concept of molecular redundancy to help decide on the density of compounds required in any region of chemical space in order to be confident of running successful HTS campaigns.
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