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Your search keyword '"Hepworth, David"' showing total 2 results
Start Over Author "Hepworth, David" Topic chemical space
2 results on '"Hepworth, David"'

2. Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy

Author

Bakken, Gregory A., Bell, Andrew S., Boehm, Markus, Everett, Jeremy R., Gonzales, Rosalia, Hepworth, David, Klug-McLeod, Jacquelyn L., Lanfear, Jeremy, Loesel, Jens, Mathias, John, Wood, Terence P., and Pfizer Worldwide Research & Development

Subjects
Models, Molecular, RM, Computer science, General Chemical Engineering, Quantitative Structure-Activity Relationship, Nanotechnology, General Chemistry, Library and Information Sciences, computer.software_genre, Chemical space, Computer Science Applications, Small Molecule Libraries, Lead (geology), Drug Design, Drug Discovery, Redundancy (engineering), Computer Simulation, QD, Data mining, computer, Algorithms, Probability
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.

Published
2012

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