Methods and systems for estimating binding affinity
US6741937B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | May 8, 2001 |
| Grant date | May 25, 2004 |
| Priority date | — |
| Expiry date | Nov 6, 2021 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B20/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
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.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.