The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
May. 25, 2004
Filed:
May. 08, 2001
Marvin Waldman, San Diego, CA (US);
Cherayathumadom M. Venkatachalam, San Diego, CA (US);
Paul Kirchhoff, Ann Arbor, MI (US);
Xiaohui Jiang, San Diego, CA (US);
Accelrys Inc., San Diego, CA (US);
Abstract
Methods and systems of predicting binding affinity between a ligand and a receptor. In one embodiment, the predicted binding affinity (pKj) is determined by at least using a formula pKj=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 the receptor. 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.