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2022-04 NITheCS Mini-School: Dr Krishna Govender (CHPC), An introduction to computer-aided drug design

Abstract: During the time of COVID-19 when lockdown regulations where at their worst it became evident that the use of computational methods where imperative to speed up the development of COVID-19 vaccinations. Were it not for computational methods conventional vaccine development would take up to 10 years and the world would not have had a vaccination for COVID-19 let alone the booster shots that are currently available. In this course we will look at the various methods that can be used during the computer aided drug design process and conduct hands-on exercises such as protein-ligand preparation, grid generation, setting up virtual screening, setting up molecular dynamics of possible hit ligands and running some of these workflows on a high-performance computing environment. This will all be done with the aid of the software package Schrödinger.