Bakken, Gregory A., Bell, Andrew S., Boehm, Markus, Everett, Jeremy ORCID: https://orcid.org/0000-0003-1550-4482, Gonzales, Rosalia, Hepworth, David, Klug-McLeod, Jacquelyn L., Lanfear, Jeremy, Loesel, Jens, Mathias, John and Wood, Terence P. (2012) Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy. Journal of Chemical Information and Modeling, 52 (11). pp. 2937-2949. ISSN 1549-9596 (Print), 1549-960X (Online) (doi:10.1021/ci300372a)

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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.

Item Type:	Article
Uncontrolled Keywords:	High Throughput Screening (HTS); Screening file; Molecular redundancy; Lead discovery efficiency
Subjects:	Q Science > QD Chemistry R Medicine > RM Therapeutics. Pharmacology
Faculty / School / Research Centre / Research Group:	Faculty of Engineering & Science Faculty of Engineering & Science > School of Science (SCI)
Last Modified:	19 Nov 2024 14:05
URI:	http://gala.gre.ac.uk/id/eprint/9386

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