This online talk is part of Xiamen Theoretical Chemistry Lectures (XTCL)

Title: Research on individuation strategy in virtual screening based on target structure

Speaker: Prof. Tingjun Hou  Zhejiang University

Time: Jan. 18, 2021

Venue: B311 Zengchegnkui Building

Abstract:

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.