计算机辅助药物设计实验的探索与心得

Exploration and Experience on Computer-aided Drug Design Experiment

计算机辅助药物设计是一门较新兴的学科,是药物科学领域的前沿学科。我们大学生创新实验小组的研究主要围绕计算机辅助药物设计,通过药物分子对接、药效团模型、3D-QSAR以及高通量虚拟筛选等技术来研究大创课题——靶向ERR的计算机辅助抗II型糖尿病药物设计研究。全文主要讲述实验研究内容、研究过程和实验中的收获与心得。

Computer-aided drug design is a relatively new discipline, as well as a frontier subject in the field of medical sci-ence. The research group mainly focuses on the computer-aided drug design. Through the molecular docking, pharmacophore model, 3D-QSAR and high-throughput virtual screening technology, we tried to do some study on the drug design targeting ERR alpha for the treatment of type 2 diabetes. In the present paper, the research contents and the process, as well as the gain and thoughts from the experiment were described in detail.