Rescoring is a simple approach that theoretically could improve the original docking results. In this study AutoDock Vina was used\nas a docked engine and three other scoring functions besides the original scoring function, Vina, as well as their combinations\nas consensus scoring functions were employed to explore the effect of rescoring on virtual screenings that had been done on\ndiverse targets. Rescoring by DrugScore produces the most number of cases with significant changes in screening power.Thus, the\nDrugScore results were used to build a simplemodel based on two binding site descriptors that could predict possible improvement\nby DrugScore rescoring. Furthermore, generally the screening power of all rescoring approach as well as original AutoDock Vina\ndocking results correlated with the Maximum Theoretical Shape Complementarity (MTSC) and Maximum Distance from Center\nof Mass and all Alpha spheres (MDCMA). Therefore, it was suggested that, with a more complete set of binding site descriptors, it\ncould be possible to find robust relationship between binding site descriptors and response to certain molecular docking programs\nand scoring functions. The results could be helpful for future researches aiming to do a virtual screening using AutoDock Vina\nand/or rescoring using DrugScore.
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