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-literature | 2012 Feb

REPOSITORIES: biostudies-literature