FINDSITE(X): a structure-based, small molecule virtual screening approach with application to all identified human GPCRs.

ABSTRACT: We have developed FINDSITE(X), an extension of FINDSITE, a protein threading based algorithm for the inference of protein binding sites, biochemical function and virtual ligand screening, that removes the limitation that holo protein structures (those containing bound ligands) of a sufficiently large set of distant evolutionarily related proteins to the target be solved; rather, predicted protein structures and experimental ligand binding information are employed. To provide the predicted protein structures, a fast and accurate version of our recently developed TASSER(VMT), TASSER(VMT)-lite, for template-based protein structural modeling applicable up to 1000 residues is developed and tested, with comparable performance to the top CASP9 servers. Then, a hybrid approach that combines struct

SUBMITTER: Zhou H 

PROVIDER: S-EPMC3396429 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature