Correlation between Virtual Screening Performance and Binding Site Descriptors of Protein Targets.

ABSTRACT: Rescoring is a simple approach that theoretically could improve the original docking results. In this study AutoDock Vina was used as a docked engine and three other scoring functions besides the original scoring function, Vina, as well as their combinations as consensus scoring functions were employed to explore the effect of rescoring on virtual screenings that had been done on diverse targets. Rescoring by DrugScore produces the most number of cases with significant changes in screening power. Thus, the DrugScore results were used to build a simple model based on two binding site descriptors that could predict possible improvement by DrugScore rescoring. Furthermore, generally the screening power of all rescoring approach as well as original AutoDock Vina docking results correlated with

SUBMITTER: Shamsara J 

PROVIDER: S-EPMC5818911 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature