Can the energy gap in the protein-ligand binding energy landscape be used as a descriptor in virtual ligand screening?

ABSTRACT: The ranking of scores of individual chemicals within a large screening library is a crucial step in virtual screening (VS) for drug discovery. Previous studies showed that the quality of protein-ligand recognition can be improved using spectrum properties and the shape of the binding energy landscape. Here, we investigate whether the energy gap, defined as the difference between the lowest energy pose generated by a docking experiment and the average energy of all other generated poses and inferred to be a measure of the binding energy landscape sharpness, can improve the separation power between true binders and decoys with respect to the use of the best docking score. We performed retrospective single- and multiple-receptor conformation VS experiments in a diverse benchmark of 40 domains

SUBMITTER: Grigoryan AV 

PROVIDER: S-EPMC3468575 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature