发明名称 |
SYSTEM AND METHOD FOR STRUCTURE-BASED DRUG DESIGN THAT INCLUDES ACCURATE PREDICTION OF BINDING FREE ENERGY |
摘要 |
A system and method for providing improved de novo structure-based drug design that includes a method for more accurately predicting binding free energy. The system and method use a coarse-graing model with corresponding knowledge-based potential data to grow ligand candidates and libraries of ligand candidates. In light of the present inventions using coarse-graining model, the novel growth method of the present invention uses a Metropolis Monte Carlo selection process which result in a low energy structure that is not necessarily the lowest energy structure, yet results in a better ligand candidate. |
申请公布号 |
WO0039751(A2) |
申请公布日期 |
2000.07.06 |
申请号 |
WO1999US30948 |
申请日期 |
1999.12.22 |
申请人 |
HARVARD UNIVERSITY |
发明人 |
DEWITTE, ROBERT, S.;SHAKHNOVICH, EUGENE, I. |
分类号 |
C07D473/00;C07B61/00;C07H7/06;C40B30/02;C40B40/04;C40B40/12;C40B50/02;G06F17/30;G06F17/50;G06F19/16;G06F19/18 |
主分类号 |
C07D473/00 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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