Protein pharmacophore selection using hydration-site analysis.

ABSTRACT: Virtual screening using pharmacophore models is an efficient method to identify potential lead compounds for target proteins. Pharmacophore models based on protein structures are advantageous because a priori knowledge of active ligands is not required and the models are not biased by the chemical space of previously identified actives. However, in order to capture most potential interactions between all potentially binding ligands and the protein, the size of the pharmacophore model, i.e. number of pharmacophore elements, is typically quite large and therefore reduces the efficiency of pharmacophore based screening. We have developed a new method to select important pharmacophore elements using hydration-site information. The basic premise is that ligand functional groups that replace wat

SUBMITTER: Hu B 

PROVIDER: S-EPMC3422394 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature