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

Fragment pharmacophore-based in silicoscreening: 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-housevirtual library comprising molecules ideally suited for virtual screening. Computational pharmacophore-based screening of this virtual library followed b...

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Veröffentlicht in:MedChemComm 2016-03, Vol.7 (3), p.506-511
Hauptverfasser: Deyon-Jung, Laurence, Morice, Christophe, Chery, Florence, Gay, Julie, Langer, Thierry, Frantz, Marie-Celine, Rozot, Roger, Dalko-Csiba, Maria
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container_end_page 511
container_issue 3
container_start_page 506
container_title MedChemComm
container_volume 7
creator Deyon-Jung, Laurence
Morice, Christophe
Chery, Florence
Gay, Julie
Langer, Thierry
Frantz, Marie-Celine
Rozot, Roger
Dalko-Csiba, Maria
description Through a process of fragmentation, functionalization, and recombination of market approved molecules for cosmetic usage, we customized an in-housevirtual 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.
doi_str_mv 10.1039/c5md00444f
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title Fragment pharmacophore-based in silicoscreening: a powerful approach for efficient lead discovery
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