Ontology highlight
ABSTRACT:
SUBMITTER: Jung SW
PROVIDER: S-EPMC6039478 | biostudies-literature | 2018 Jul
REPOSITORIES: biostudies-literature
Jung Sang Won SW Kim Minsup M Ramsey Steven S Kurtzman Tom T Cho Art E AE
Scientific reports 20180710 1
In this study, we demonstrate a method to construct a water-based pharmacophore model which can be utilized in the absence of known ligands. This method utilizes waters found in the binding pocket, sampled through molecular dynamics. Screening of compound databases against this water-based pharmacophore model reveals that this approach can successfully identify known binders to a target protein. The method was tested by enrichment studies of 7 therapeutically important targets and compared favou ...[more]