发明名称 |
METHOD AND APPARATUS FOR COMPUTER AUTOMATED DETECTION OF PROTEIN AND NUCLEIC ACID TARGETS OF A CHEMICAL COMPOUND |
摘要 |
A method and apparatus are disclosed for computer-automated detection of putative protein and nucleic acid targets of a chemical compound. The disclosed method and apparatus have potential applications in identification of unknown or secondary therapeutic targets and targets related to side-effect and toxicity of drugs, lead compounds or natural products. A ligand-biomolecule inverse-docking approach is disclosed as the method for finding putative targets, which searches a biomolecular cavity database to find protein and nucleic acid cavities that a chemical compound can be docked into. Docking is by shape-matching between a chemical compound (in single or multiple conformations) and a cavity model (a sphere cluster) using a disclosed vector-vector matching algorithm. Docked ligand-biomolecule structures are subject to conformation optimization. Putative targets are selected by evaluation of both ligand-biomolecule interaction energy and binding competitiveness against known binders. A method is also disclosed for computer-automated generation of a biomolecular cavity database from protein and nucleic acid 3D structure database.
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申请公布号 |
WO0118627(A3) |
申请公布日期 |
2001.05.17 |
申请号 |
WO2000SG00138 |
申请日期 |
2000.09.06 |
申请人 |
NATIONAL UNIVERSITY OF SINGAPORE;CHEN, YU, ZONG |
发明人 |
CHEN, YU, ZONG |
分类号 |
C07K1/00;(IPC1-7):G06F17/00;G06F17/30;G06F17/50 |
主分类号 |
C07K1/00 |
代理机构 |
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