Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy

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• 作者：Gregory A. Bakken ; Andrew S. Bell ; Markus Boehm ; Jeremy R. Everett ; Rosalia Gonzales ; David Hepworth ; Jacquelyn L. Klug-McLeod ; Jeremy Lanfear ; Jens Loesel ; John Mathias ; Terence P. Wood
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2012
• 出版时间：November 26, 2012
• 年：2012
• 卷：52
• 期：11
• 页码：2937-2949
• 全文大小：494K
• 年卷期：v.52,no.11(November 26, 2012)
• ISSN：1549-960X

文摘

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.