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TWO-DAY WORKSHOP ON AI/ML-BASED METHODS FOR PROTEIN STRUCTURE PREDICTION, PROTEIN DESIGN AND DRUG DISCOVERY

24 & 25 November 2025
Organized by: Bioinformatics Centre, BRIC-National Institute of Immunology, New Delhi

Updated Schedule

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Materials:
Session 1:
AlphaFold and ESMFold Hands-On – Link
BioEmu – Link

Session 2:
AutoDock Vina – Link
GNINA – Link
TamGen – Link

Session 3:
Protein Binder Design: Link

About the workshop:

This two-day workshop aims to introduce participants to the latest developments in structural bioinformatics, with a specific focus on state-of-the-art AI/ML-based software for protein structure prediction, modelling protein-ligand complexes for drug design, and recent generative AI methods for designing novel proteins with desired bioactivity. The workshop will consist of a series of expert talks, which will cover basic concepts and demonstrate innovative applications of these methods for deciphering protein function and for designing novel therapeutics. In addition, through interactive lectures and hands-on sessions, the participants will learn how to predict, analyze and validate 3D structures of proteins, screen in silico large compound libraries to identify potential drug candidates and also to design new proteins with a desired function. These skills can be applied in research projects for deciphering protein structure-function relationships, drug discovery, and the design of antibodies and industrial enzymes.

Expert Talks:

Dr. Lipi Thukral, CSIR-IGIB (Title: AI/ML applications in protein Structural Biology)
Dr. Shailendra Asthana, BRIC-THSTI
Dr. Gitanjali Yadav, BRIC-NIPGR
Dr. Bichitra K Biswal, BRIC-NII (Title: Structure-escorted anti-TB Drug Discovery)

Highlights:

  • Hands-on experience on AI-driven protein structure prediction using AlphaFold3 and ESMFold
  • Learn molecular structure visualization using PyMOL
  • Explore structural model validation techniques pLDDT and PAE viewers
  • Understand protein-ligand and protein-protein docking workflows (AutoDock VINA and HADDOCK) & AI/ML-based scoring functions for calculation of binding affinities.
  • Explore GenAI methods for protein design using RFdiffusion, ProteinMPNN and BindCraft

Who Can Attend ?

  • M.Sc. students, PhD scholars and Postdoctoral fellows
  • Applicants must have keen interest in bioinformatics and structural biology

Important Dates:

Registration Deadline: 20th November, 2025
Selected participants will be notified by email on 21st November 2025

Venue: Conference Hall, New Guest House, BRIC-NII, New Delhi

Note: All participants should bring their own laptop & outstation participants should make their own arrangements for accommodation in Delhi

Co-ordinators:
Dr. Narendra Kumar
Dr. Banya Kar
Dr. Bichitra K Biswal
Dr. Debasisa Mohanty (BRIC-NII)

Funding: Department of Biotechnology (DBT), India, under the project for development of bioinformatics resources & training (BICB:  BT/PR40325/BTIS/137/1/2020)