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Dual-Target Virtual Screening by Pharmacophore Elucidation and Molecular Shape Filtering

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journal contribution
posted on 09.02.2012, 00:00 authored by Daniel Moser, Joanna M. Wisniewska, Steffen Hahn, Janosch Achenbach, Estel·la Buscató, Franca-Maria Klingler, Bettina Hofmann, Dieter Steinhilber, Ewgenij Proschak
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.