题目: 基于靶点结构的虚拟筛选中个性化策略的探讨

报告人: 侯廷军 教授 浙江大学

时间: 2021年1月18日（周一）10:00

地点: 曾呈奎楼B311（线上）

摘要:

By taking advantage of the high-performance computers, docking-based virtual screening (VS) has gained more and more attention, and has become one of the core technologies in drug design and development. However, the prediction accuracy of molecular docking may be impaired by some inherent defects, such as simplified scoring functions and ignorance of protein flexibility. In this talk, I will discuss some new strategies developed in my group to improve the efficiency and accuracy of docking-based virtual screening. In the first part, I will discuss the MIEC-SVM approach based on free energy decomposition and machine learning algorithm, which shows good capability to identify binding peptides of modular domains and small molecule inhibitors of drug targets. In the second part, I will discuss a novel parallel virtual screening strategy by integrating molecular docking and complex-based pharmacophore searching based on multiple protein structures.