发明名称 |
COMMON PROTEIN SURFACE SHAPES AND USES THEREFOR |
摘要 |
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 focussed molecul ar 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 orientatio ns of amino acid side-chains, simplified as C.alpha.-C.beta. vectors. In anothe r 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 the se common three dimensional structural features. The common three dimensional structural features can also be used to focus de novo molecular generation t o 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.
|
申请公布号 |
CA2476274(A1) |
申请公布日期 |
2003.08.14 |
申请号 |
CA20032476274 |
申请日期 |
2003.02.10 |
申请人 |
THE UNIVERSITY OF QUEENSLAND |
发明人 |
TRAN, TRAN TRUNG;LONG, STEPHEN;BRYANT, DARRYN;SMYTHE, MARK LESLIE;ADAMS, PETER |
分类号 |
G06F17/50;C40B50/02;G06F17/30;G06F19/00;(IPC1-7):G06F17/30;C07K14/61;G01N33/68 |
主分类号 |
G06F17/50 |
代理机构 |
|
代理人 |
|
主权项 |
|
地址 |
|