| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide a method or the like for specifying a bonding portion of a protein-ligand complex. <P>SOLUTION: In this specification method for the ligand bonding portion of protein, (i) a low molecular compound is disposed around a three dimensional structure of the protein, (ii) water moleculars are further disposed around them, and empirical molecular energy calculation in a water solvent is performed to obtain atomic coordinates of the protein and the low molecular compound, and (iii) the behavior analysis of the low molecular compound inside and around the protein is performed about the obtained atomic coordinates to decide the bonding portion of a ligand. <P>COPYRIGHT: (C)2006,JPO&NCIPI</p> |
