专利检索 ap:("HARVARD UNIVERSITY") AND inv:"SHAKHNOVICH, Eugene, I." 第 1 页

1.

发明公开
SYSTEM AND METHOD FOR STRUCTURE-BASED DRUG DESIGN THAT INCLUDES ACCURATE PREDICTION OF BINDING FREE ENERGY 审中-公开
标题翻译：系统和方法在使用免费的结合能准确地预测药物的基于结构的设计

公开(公告)号：EP1140737A2

公开(公告)日：2001-10-10

申请号：EP99967640.6

申请日：1999-12-22

申请人： HARVARD UNIVERSITY

发明人： DEWITTE, Robert, S. , SHAKHNOVICH, Eugene, I.

IPC分类号： C07B61/00 , C07H19/01 , G06F17/50

CPC分类号： G06F19/706 , G06F19/16 , G06F19/18

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.