Computational Drug Discovery -- Chances & Challenges

Abstract

Drug discovery is one of the most significant objectives of bioinformatics and computational chemistry, and modeling is one of the most useful approaches to study different systems. In this presentation, I would like to introduce you to the advantages of computational drug discovery and three most significant topics: docking or virtual screening, drug binding site prediction, and kinetics modeling. I will present the conventional methods and the new methods or models I created in these categories. In addition, I will also present my previous works on modeling other biological systems. ??? Besides docking and binding site prediction, modeling the binding kinetics is as important as the binding affinity of a drug. It is to predict the association and dissociation rates between target proteins and drugs. I have created several methods and models in docking, binding site prediction and kinetics modeling using new approaches, obtaining comparable or better results and revealing the binding mechanism of proteins and the binding molecules.