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Evolution of commercially available compounds for HTS

Drug Discovery Today 2019, 24 (2), 390-402

DOI: 10.1016/j.drudis.2018.10.016

Volochnyuk D.; Ryabukhin S.; Moroz Y; Savych O.; Chuprina A.; Horvath D.; Zabolotna Y.; Varnek A.; Judd D.

Over recent years, an industry of compound suppliers has grown to provide drug discovery with screening compounds: it is estimated that there are over 16 million compounds available from these sources. Here, we review the chemical space covered by suppliers’ compound libraries (SCL) in terms of compound physicochemical properties, novelty, diversity, and quality. We examine the feasibility of compiling high-quality vendor-based libraries avoiding complicated, expensive compound management activity, and compare the resulting libraries to the ChEMBL data set. We also consider how vendors have responded to the evolving requirements for drug discovery.

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