FINDSITE(comb): a threading/structure-based, proteomic-scale virtual ligand screening approach.

ABSTRACT: Virtual ligand screening is an integral part of the modern drug discovery process. Traditional ligand-based, virtual screening approaches are fast but require a set of structurally diverse ligands known to bind to the target. Traditional structure-based approaches require high-resolution target protein structures and are computationally demanding. In contrast, the recently developed threading/structure-based FINDSITE-based approaches have the advantage that they are as fast as traditional ligand-based approaches and yet overcome the limitations of traditional ligand- or structure-based approaches. These new methods can use predicted low-resolution structures and infer the likelihood of a ligand binding to a target by utilizing ligand information excised from the target's remote or close ho

SUBMITTER: Zhou H 

PROVIDER: S-EPMC3557555 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature