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Issue 3, 2016
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Fragment pharmacophore-based in silico screening: a powerful approach for efficient lead discovery

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Abstract

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.

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

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Supplementary files

Article information


Submitted
05 Oct 2015
Accepted
28 Dec 2015
First published
04 Jan 2016

Med. Chem. Commun., 2016,7, 506-511
Article type
Research Article

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

L. Deyon-Jung, C. Morice, F. Chéry, J. Gay, T. Langer, M. Frantz, R. Rozot and M. Dalko-Csiba, Med. Chem. Commun., 2016, 7, 506
DOI: 10.1039/C5MD00444F

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