FINDSITE^comb2.0: A New Approach for Virtual Ligand Screening of Proteins and Virtual Target Screening of Biomolecules.

ABSTRACT: Computational approaches for predicting protein-ligand interactions can facilitate drug lead discovery and drug target determination. We have previously developed a threading/structural-based approach, FINDSITE^comb, for the virtual ligand screening of proteins that has been extensively experimentally validated. Even when low resolution predicted protein structures are employed, FINDSITE^comb has the advantage of being faster and more accurate than traditional high-resolution structure-based docking methods. It also overcomes the limitations of traditional QSAR methods that require a known set of seed ligands that bind to the given protein target. Here, we further improve FINDSITE^comb by enhancing its template ligand selection from the PDB/DrugBank/ChEMBL lib

SUBMITTER: Zhou H 

PROVIDER: S-EPMC6437778 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature