Skip navigation

Shaping a screening file for maximal lead discovery efficiency and effectiveness: Elimination of molecular redundancy

Shaping a screening file for maximal lead discovery efficiency and effectiveness: Elimination of molecular redundancy

Bakken, Gregory A., Bell, Andrew S., Boehm, Markus, Everett, Jeremy R. ORCID: 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)

[img]
Preview
PDF (Revised after Refeering but Pre-editing)
9386 EVERETT_Shaping_a_Screening_File_ 2012.pdf - Accepted Version

Download (808kB) | Preview

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
Pre-2014 Departments: School of Science
Related URLs:
Last Modified: 14 Oct 2016 09:23
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/9386

Actions (login required)

View Item View Item

Downloads

Downloads per month over past year

View more statistics