Introduction to Computer-Aided Drug Design

The subject of my presentation is application computer-aided drug design (CADD) methods in drug design. CADD is the application of computer modelling techniques to drug design process. I will provide a brief overview of these CADD approaches illustrated by the examples taken from real drug discovery campaigns. In my presentation, I will cover the basic theory behind these methods and describe various techniques like virtual screening, homology modeling, docking, structure- and ligand- based drug design, fragment-molecular orbital (FMO) quantum mechanics analysis of protein-water-ligand interactions, GPCR modeling, structure-activity analysis (SAR) and artificial intelligence/deep learning.