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., 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)Full text not available from this repository.
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.
|Additional Information:|| Publication Date (Web): October 14, 2012.  First published in print: November 26, 2012.  Published in Journal of Chemical Information and Modeling, 2012, 52 (11), pp 2937–2949.|
|Uncontrolled Keywords:||High Throughput Screening (HTS)|
|Subjects:||Q Science > QD Chemistry|
R Medicine > RM Therapeutics. Pharmacology
|School / Department / Research Groups:||School of Science|
|Last Modified:||17 May 2013 15:04|
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