Notification
Computer-aided drug discovery (CADD) is undergoing crucial update in the preclinical design approaches for design of new drugs. The use of modern computational techniques and algorithms has significantly accelerated and improved the identification of potential drug candidates for emerging targets in the pharmaceutical industry. Despite the widespread use and supporting literature, researchers and scientists still debate the rationality of computational tools. Therefore, determining the optimal utilization of these molecular modelling techniques is of great interest. In our workshop, we will delve into the fundamentals and applications hands on demo of using small molecule drug design applying logical reasoning to leverage in-silico computational methods in drug discovery design and optimization processes. This approach can provide valuable information, allowing researchers to enhance their efficiency by focusing their experimental efforts on the most promising candidates and utilizing the best molecular modelling techniques driven by physics based methods.
Myself Dr Abhijit Kayal, working as a Senior Scientist II at Schrodinger. Before joining Schrodinger, I was a part of with several biotech and pharma companies as a scientist. I received my Ph.D. in Computational Chemistry from IIT Kanpur in 2017 in the field of theatrical chemistry. Following this, I pursued a postdoctoral position (2017-2018) at Juelich Research Center in Germany, focusing on QM/MM simulations of ion channels. My area of expertise are in ligand and structural based drug design, molecular dynamics simulations, QM, QM/MM based simulations.
Dr. Koushik Kasavajhala is currently working as a Senior Scientist I at Schrodinger at Bangalore. He received his Ph.D. in Chemistry in 2020 from Stony Brook University, New York, USA. Prior to that, he received his Masters by Research degree in Bioinformatics from IIIT-Hyderabad, Hyderabad, India. He holds numerous publications to date with 2 more in preparation. His work has been cited >3500 times. He has presented in numerous conferences and workshops. His research interests include developing enhanced sampling methods and force fields for biomolecular simulations and designing antibodies and drug molecules.
Vinod Devaraji specializes in applying rational methods to identify modalities using computer-aided drug discovery across various therapeutic areas. I hold an M.Pharm from Madras Medical College, College of Pharmacy, and a bachelor’s degree from Padmavathi College of Pharmacy. He is part of Schrödinger from 2011 as a Research Scientist, He provided global technical support, gaining valuable experience through collaboration with both academic and commercial scientists for the past one decade. He represented Schrödinger in numerous talks across Asia-Pacific and to have hosted workshops and conferences on cutting-edge scientific research. My research interests include AI/ML in drug discovery using physics based molecular modeling approaches. He have authored 40 publications in leading international journals, focusing on diverse drug design techniques.
Day 1: Small molecule drug discovery and molecular modelling.
Time | Topics to be covered |
10:00 AM | Introduction to Molecular Modelling & Logging into Cloud instance |
10:45 AM | Maestro GUI: Exploring enumeration of Mycobacterium tuberculosis lead molecules – Hands on |
11:45 AM | Protein Preparation of inhibitors Protein Kinases A in Mycobacterium tuberculosis. – Hands on |
12:15 PM | Binding Pocket Identification of Protein Kinases B. |
2:00 PM | Molecular Docking |
| Grid Generation and Molecular docking |
2:40 PM | Molecular Docking Analysis 1 – Pose visualization and evaluation |
3:15 PM | Molecular Docking Analysis 2 – Ligand Interaction Diagram and Calculation of Interaction Fingerprints |
3.30 | Ligand Designer for Protein Kinase A for antimycobacterial design. |
3:45 – 4:00 PM | Review of Day 1 activities |
