Medicinal Chemistry and Molecular Modeling: An Integration To Teach Drug Structure-Activity Relationship and the Molecular Basis of Drug Action

摘要

Modern molecular-modeling techniques are remarkable tools in the search for potentially novel therapeutic agents,by helping to understand and predict the behavior of molecular systems.The powerful modeling components,including molecular graphics,computational chemistry,molecular database,and statistical modeling(quantitative structure activity relationship;QSAR)have assumed an important role in the development and optimization of leading compounds.Moreover,current information on the three dimensional(3D)structure of proteins and their functions provide a possibility to understand the relevant molecular interactions between a ligand and a target macromolecule.