| Molecular docking and virtual screening (VS) have become indis-pensable computational techniques to find pharmacologically in-teresting molecules. Applications of such methods in the pharmacy have been successful stories [1-2, 5-6]. An evaluation of three widely used docking programs with corresponding scoring functions was investigated against phosphoinositide 3-kinase ? (PI3K?) on docking accuracy and VS ability. Our findings show that some of the protocols performed better than the others, but no single one gave consistently good results for all the protein structures. In view of the improvement of binding modes prediction as well as the VS enrichment, several methods were applied, including the multiple receptors docking (MRD), molecular weight (MW) effect, p-p interactions consideration, etc., which presented some promising results related to VS. |