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Evolution of Novartis' Small Molecule Screening Deck Design

Schuffenhauer, Ansgar, Schneider, Nadine, Hintermann, Samuel, Auld, Douglas, Blank, Jutta, Cotesta, Simona, Engeloch, Caroline, Fechner, Nikolas, Gaul, Christoph, Giovannoni, Jerome, Jansen, Hanneke, Joslin, John, Krastel, Philipp, Lounkine, Eugen, Manchester, John, Monovich, Lauren, Pelliccioli, Anna, Schwarze, Manuel, Shultz, Michael, Stiefl, Nikolaus and Baeschlin, Daniel (2020) Evolution of Novartis' Small Molecule Screening Deck Design. Journal of Medicinal Chemistry. ISSN 0022-26231520-4804


This article summarizes the evolution of the screening deck at the Novartis Institutes for BioMedical Research (NIBR). Historically, the screening deck was an assembly of all available compounds. In 2015, we designed a first deck to facilitate access to diverse subsets with optimized properties. We allocated the compounds as plated subsets on a 2D grid with property based ranking in one dimension and increasing structural redundancy in the other. The learnings from the 2015 screening deck were applied to the design of a next generation in 2019. We found that using traditional leadlikeness criteria (mainly MW, clogP) reduces the hit rates of attractive chemical starting points in subset screening. Consequently, the 2019 deck relies on solubility and permeability to select preferred compounds. The 2019 design also uses NIBR's experimental assay data and inferred biological activity profiles in addition to structural diversity to define redundancy across the compound sets.

Item Type: Article
Date Deposited: 08 Dec 2020 00:45
Last Modified: 08 Dec 2020 00:45


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