This application discloses methods and systems of predicting binding affini ty between a ligand and a receptor. In one embodiment, the predicted binding affinity (pK i) is determined by at least using a formula pK i = C0 + C1 * vdW + C2 * Att_pol + C3 * (Att_pol * Att_pol + Rep_pol * Rep_pol). vdW represents the van der Waals interaction energy between the ligand and the receptor. Att_pol represents the surface area of the ligand forming complimentary polar interactions with the receptor. Rep_pol represents the surface area of the ligand forming uncomplimentary polar interactions with t he receptor. This application also discloses an improved process of calculating linear interpolation of grid-based vdW energy. A first non-linear function is transformed into a les s non-linear second non-linear function to reduce the error in linear interpolation. A trilinear interpolation process is applied to the second non-linear function. The valu e obtained is reverse transformed to produce an estimated vdW energy.
METHODS AND SYSTEMS FOR ESTIMATING BINDING AFFINITY