Advanced Drug Design with HPC

The advent of high performance cloud (HPC) computing, genomics, proteomics, bioinformatics and efficient technologies like virtual screening, in silico screening, Molecular Docking, ADMET screening and Structure-based drug design have revolutionized the way in which drugs are developed. In this training, partcipants will learn the science involved in disease target identification, virtual screening techniques, methods used in in-silico generation of ligands, protein optimization & energy minimization, molecular Docking, creation of Grid Paramater & Dock Parameter files, and running the Docking Algorithm.

They will also learn how to select potent inhibitors on the basis of binding energies and Lipinski�s Rule of 5, how to look for H-bond between ligand and active site of the residue of protein as well as aspects of drug Likeness,ADME & Toxicity. Practical hands-on training will encompass training on the use of AWS EC2, software such as MarvinSketch, UCSF Chimera, AutoDock Tools, Open Babel, and SPDV among others.