Binding affinity scoring function penalizing compounds which make unfavorable hydrophobic contacts with localized water molecules in the receptor active site
US8510058B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Apr 4, 2011 |
| Grant date | Aug 13, 2013 |
| Priority date | — |
| Expiry date | Apr 4, 2031 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B15/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method of scoring binding affinity of a proposed ligand molecule for a receptor molecule using a computer and computer data bases, which accounts for the increase in energy required where docking disrupts water molecules that are localized at ligand hydration sites. The method uses computer-stored data representing a predicted ligand-receptor structure (preferably one that is validated). The computerized scoring analysis includes determining whether the receptor includes one or more hydration sites occupied by localized water, and, if so, assessing a penalty if docking the ligand into the receptor results in unfavorable interaction of the ligand with a localized water molecule remaining at the receptor hydration site (i.e. after docking).
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.