| 摘要 |
<p>A broadly applicable screening method showing an extremely high presumption accuracy and a high ratio of correct answers. A plural number of overlapping candidate models are constructed by overlap conformation analysis based on compounds seemingly having pharmacological activity. Among the compounds employed in the overlapping, those fulfilling definite requirements are selected and a plural number of binding models to a target protein are constructed. Using the thus obtained binding models, the correlation coefficient of binding free energy and pharmacological activity and homology scores of physicochemical parameters are calculated. In case of searching for a binding state of a specific target protein to a drug, a plural number of drugs are simultaneously taken into consideration so as to determine one fulfilling the correlation of the binding free energy and pharmacological activity and homology in physicochemical parameters at the same time.</p> |
