Ligand-based and structure-based drug screening methods were integrated for in\r\nsilico drug development by combining the maximum-volume overlap (MVO) method with a\r\nprotein-compound docking program. The MVO method is used to select reliable docking\r\nposes by calculating volume overlaps between the docking pose in question and the known\r\nligand docking pose, if at least a single protein-ligand complex structure is known. In the\r\npresent study, the compounds in a database were docked onto a target protein that had a\r\nknown protein-ligand complex structure. The new score is the summation of the docking\r\nscore and the MVO score, which is the measure of the volume overlap between the docking\r\nposes of the compound in question and the known ligand. The compounds were sorted\r\naccording to the new score. The in silico screening results were improved by comparing the\r\nMVO score to the original docking score only. The present method was also applied to some\r\ntarget proteins with known ligands, and the results demonstrated that it worked well.
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