Xiaohui H Jiang

US Patent:

20020038184, Mar 28, 2002

Filed:

May 8, 2001

Appl. No.:

09/851403

Inventors:

Marvin Waldman - San Diego CA, US
Paul Kirchhoff - Ann Arbor MI, US
Xiaohui Jiang - San Diego CA, US

International Classification:

G06F019/00
G01N033/48
G01N033/50

US Classification:

702/019000

Abstract:

This application discloses methods and systems of predicting binding affinity between a ligand and a receptor. In one embodiment, the predicted binding affinity (pK) is determined by at least using a formula pK=C+C*vdW+C*Att_pol+C*(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 the 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 less 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 value obtained is reverse transformed to produce an estimated vdW energy.