Common protein surface shapes and uses therefor
US8635027B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Aug 17, 2009 |
| Grant date | Jan 21, 2014 |
| Priority date | — |
| Expiry date | Sep 22, 2031 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/60
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method of determining common three-dimensional structural features of protein surfaces is provided, as is use of representations of these common structures in molecular database searching and in designing focused molecular libraries. The method is particularly concerned with the analysis and representation of protein surfaces such as b-turns, loops and contact surfaces. In one form, the method identifies common locations and orientations of amino acid side-chains, simplified as Cα-Cβ vectors. In another form, the method identifies common regions of surface charge represented by grid points in three-dimensional space. Further provided are common three dimensional structural features of proteins that can be used to search molecular databases for the purposes of identifying molecules that match these common three dimensional structural features. The common three dimensional structural features can also be used to focus de novo molecular generation to produce libraries containing molecules that have these common three dimensional structural features. Libraries of these structurally-related molecules may then be produced for the purposes of drug discovery.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.