J Chem Inf Model - Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy.

Tópicos

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{ detect(2391) sensit(1101) algorithm(908) }

Resumo

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.

Resumo Limpo

high throughput screen hts success strategi find hit lead opportun convert drug paper highlight novel comput method use select compound build new screen file pfizer analyt method use assess qualiti also introduc novel concept molecular redund help decid densiti compound requir region chemic space order confid run success hts campaign

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