Predictive scoring function for estimating binding affinity
US8145430B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Mar 10, 2006 |
| Grant date | Mar 27, 2012 |
| Priority date | — |
| Expiry date | Feb 24, 2029 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B45/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A computer-implemented method for calculating a value representative of interaction (VRI) of a proposed ligand with a specified receptor. Hydrophobic interactions between one or more ligand atoms and one or more receptor atoms are scored by a method that awards a bonus for the presence of hydrophobic enclosure of one or more ligand atoms by the receptor. Also, charge-charge hydrogen bonds between a ligand and a receptor are scored by setting a default value for a charge-charge hydrogen bond and awarding a bonus above the default value when one or more specialized predetermined charge-charge hydrogen bond criteria is satisfied. Various charge-charge hydrogen bond criteria are used. Zwitterions, charge, salvation, geometry and electrostatic energy are accounted for.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.