Fragment pharmacophore-based in silico screening: a powerful approach for efficient lead discovery

Through a process of fragmentation, functionalization, and recombination of market approved molecules for cosmetic usage, we customized an in-house virtual library comprising molecules ideally suited for virtual screening. Computational pharmacophore-based screening of this virtual library followed...

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Bibliographic Details
Published inMedChemComm Vol. 7; no. 3; pp. 506 - 511
Main Authors Deyon-Jung, Laurence, Morice, Christophe, Chéry, Florence, Gay, Julie, Langer, Thierry, Frantz, Marie-Céline, Rozot, Roger, Dalko-Csiba, Maria
Format Journal Article
LanguageEnglish
Published 16.03.2016
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Summary:Through a process of fragmentation, functionalization, and recombination of market approved molecules for cosmetic usage, we customized an in-house virtual library comprising molecules ideally suited for virtual screening. Computational pharmacophore-based screening of this virtual library followed by a 3 month optimization phase led to the identification of an optimized lead with all its expected properties in hand to be developed as a candidate molecule for skin care in cosmetic applications. The success of this pilot project paves the way for other cosmetic targets of interest.
ISSN:2040-2503
2040-2511
DOI:10.1039/C5MD00444F