Functional group based Ligand binding affinity scoring function at atomic environmental level.

ABSTRACT: Use of knowledge based scoring function (KBSF) for virtual screening and molecular docking has become an established method for drug discovery. Lack of a precise and reliable free energy function that describes several interactions including water-mediated atomic interaction between amino-acid residues and ligand makes distance based statistical measure as the only alternative. Till now all the distance based scoring functions in KBSF arena use atom singularity concept, which neglects the environmental effect of the atom under consideration. We have developed a novel knowledge-based statistical energy function for protein-ligand complexes which takes atomic environment in to account hence functional group as a singular entity. The proposed knowledge based scoring function is fast, simple t

SUBMITTER: Varadwaj PK 

PROVIDER: S-EPMC2646862 | biostudies-literature | 2009

REPOSITORIES: biostudies-literature