| 摘要 |
PROBLEM TO BE SOLVED: To develop a method to search an acceptor-ligand stable complex structure using a computer which realizes not only normal virtual screening but also the search of an acceptor to be stably bonded with a ligand by developiong a method to automatically search the stable acceptor-ligand stable complex structure only by giving the three dimensional structure of the ligand and then acceptor. SOLUTION: The position of a bonding pocket in an acceptor is presumed, the bond mode of a ligand to the bond pocket is replaced with a simplified pharmacophore model and the various conformations of the ligand preliminarily generated by a computing chemical method are continuously compared to see whether or not the conformations suit this model, so that the structure of the ligand supposed to form when the acceptor and the ligand forms the stable complex can be presumed in a short period of time together with the bond position. COPYRIGHT: (C)2005,JPO&NCIPI
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