Dual-target virtual screening by pharmacophore elucidation and molecular shape filtering.
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ABSTRACT:
SUBMITTER: Moser D
PROVIDER: S-EPMC4025812 | biostudies-other | 2012 Feb
REPOSITORIES: biostudies-other
Publications
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]
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