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Dual-target virtual screening by pharmacophore elucidation and molecular shape filtering.

ABSTRACT: Dual-target inhibitors gained increased attention in the past years. A novel in silico approach was employed for the discovery of dual 5-lipoxygenase/soluble epoxide hydrolase inhibitors. The ligand-based approach uses excessive pharmacophore elucidation and pharmacophore alignment in conjunction with shape-based scoring. The virtual screening results were verified in vitro, leading to nine novel inhibitors including a dual-target compound.

SUBMITTER: Moser D 

PROVIDER: S-EPMC4025812 | biostudies-other | 2012 Feb

REPOSITORIES: biostudies-other

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Dual-target virtual screening by pharmacophore elucidation and molecular shape filtering.

Moser Daniel D   Wisniewska Joanna M JM   Hahn Steffen S   Achenbach Janosch J   Buscató Estel la El   Klingler Franca-Maria FM   Hofmann Bettina B   Steinhilber Dieter D   Proschak Ewgenij E  

ACS medicinal chemistry letters 20120117 2

Dual-target inhibitors gained increased attention in the past years. A novel in silico approach was employed for the discovery of dual 5-lipoxygenase/soluble epoxide hydrolase inhibitors. The ligand-based approach uses excessive pharmacophore elucidation and pharmacophore alignment in conjunction with shape-based scoring. The virtual screening results were verified in vitro, leading to nine novel inhibitors including a dual-target compound. ...[more]