Autodock Vina Software Process for Efficient Large-Scale Cognate Ligand Screening
The invention pertains to software processes, additions, and docking approaches to Autodock Vina that speeds the rate and efficiency of analyzing ligand interactions with a receptor by cognate ligands and rewards conformations in the scoring algorithm for residue interactions that are based on the biological data. The score is multiplied by a weighting factor to control the degree of ligand-residue interactions that are considered. This multiplier is then added to the docking score for confirmation.