薬物設計におけるコンピュータ技術

抄録

Designing molecules has become more and more important in drug development. Computational methods for designing drugs rationally and efficiently are attracting much attention. Methods of Quantitative Structure-Activity Relationships (QSAR) represented by Hansch method seem to be excellent for lead optimization, but not for lead generation. As for lead generation, another computational method based on three-dimensional structures of molecules is expected to be useful. Theoretical calculations on stabilities, physical and chemical properties of molecules, and on molecular interactions with target macromolecules, can give useful informations which enable us to explain structure-activity relationships and to design new active structures. Computer graphics are indispensable tools for performing computer-aided durg design efficiently. We also describe about the basis and application of molecular dynamics calculation.