Bioinformatics for Molecular Docking & Drug Discovery Webinar Hosted Successfully
Date- 18/03/2025
City- Bengaluru
State – Karnataka, India
Bangalore, India – On March 18, 2025, Biotecnika successfully conducted an insightful 60-minute live webinar on “Bioinformatics for Molecular Docking & Drug Discovery: Top Computational Tools & Techniques” on YouTube. The webinar attracted a broad audience of researchers, biotech professionals, students, and industry experts eager to learn about the role of bioinformatics and computational tools in accelerating drug discovery.
With the increasing adoption of Computer-Aided Drug Design (CADD) in pharmaceutical and biotech research, the session provided participants with comprehensive knowledge of molecular docking, essential computational tools, and real-world applications of AI/ML in drug development.
Webinar Overview
The event began with an opening address by the host, who emphasized the growing importance of computational drug discovery and introduced the esteemed panel of speakers. Each expert delivered a focused 15-minute session covering fundamental principles, tool demonstrations, and cutting-edge advancements in the field.
Key Speakers from the Webinar
Dr. Prodyot Banerjee – Molecular Docking & Simulations in Drug Discovery
Dr. Banerjee provided a comprehensive introduction to molecular docking principles, explaining the lock-and-key model, scoring functions, and the role of ligand flexibility in inaccurate drug design
. He discussed how bioinformatics is revolutionizing virtual screening and target identification, enabling researchers to predict drug-target interactions with greater precision. He also addressed common challenges in computational drug design, such as the accuracy-speed tradeoff and the need for enhanced ligand flexibility models.
Dr. Nilofer – Key Computational Tools & Techniques Dr. Nilofer’s session was a practical deep dive into widely used computational tools for molecular docking and molecular dynamics simulations. She demonstrated:
1.AutoDock & SwissDock/PyRx – Workflow for setting up docking experiments
2.PyMOL & Discovery Studio – Visualization of protein-ligand interactions
3. GROMACS & Desmond – Molecular dynamics simulations for post-docking validation
She also provided guidance on tool selection, discussing the advantages of open-source vs. commercial software and the importance of scalability for high-throughput screening.
Dr. Abhishek Aher – Advanced Applications & Case Studies
As an invited expert from CCMB, Hyderabad, Dr. Aher presented real-world case studies where molecular docking was pivotal in drug discovery success stories. He discussed the discovery of HIV protease inhibitors using docking simulations and how AI and machine learning are integrated into drug research through tools like AlphaFold and deep learning models for binding affinity predictions.
Additionally, he provided a forward-looking perspective on emerging trends in computational drug discovery, including:
1. The potential of quantum computing in drug design
2. The rise of polypharmacology and multi-target drug discovery
3. How AI-driven approaches are enhancing molecular docking accuracy
Interactive Q&A & Key Takeaways
The webinar concluded with a dynamic Q&A session, where attendees engaged with the speakers, seeking more profound insights into the applications and challenges of bioinformatics in drug discovery.
Key Takeaways from the Webinar:
- Molecular docking is a critical tool for accelerating early-stage drug discovery.
- Bioinformatics tools like AutoDock, PyRx, and GROMACS simplify and enhance drug screening workflows.
- AI & ML are revolutionizing molecular docking by improving binding affinity predictions and streamlining drug design.
- The future of computational drug discovery is moving towards quantum computing and multi-target drug design.
Expert speaker:
Dr. Abhishek Aher is a Project Scientist at the Centre for Cellular & Molecular Biology (CCMB), Hyderabad, India. He completed his Ph.D. in anti-cancer research at the Centre for DNA Fingerprinting & Diagnostics (CDFD) in 2023, followed by postdoctoral research in immunology at CDFD. With over a decade of research experience, Dr. Aher has made notable contributions to cancer drug discovery and neurodegenerative disease research.
His expertise spans drug discovery and development for cancer and Parkinson’s, focusing on therapeutic screening, protein aggregation disorders, and molecular targeting. He has published 10 peer-reviewed research papers in prestigious journals and has been recognized with multiple awards for his scientific achievements.
Currently, he is involved in developing small-molecule therapeutics for Lewy body dementia, contributing to advancements in neurodegenerative disease treatment.
About Biotecnika:
Biotecnika is India’s leading biosciences platform, empowering over 4.5 million subscribers globally with education, career guidance, and industry insights. With over 18 years of experience connecting biotech professionals with career opportunities, Biotecnika remains committed to fostering innovation and growth in the life sciences sector.
A Resounding Success!
The webinar received an overwhelming response, with attendees praising the clarity, depth, and practical insights shared by the experts. Many participants expressed enthusiasm for future sessions on AI/ML in drug discovery, in-depth computational techniques, and hands-on training in bioinformatics tools.
Biotecnika thanks the esteemed speakers and attendees for making this event a success. The organization remains committed to delivering cutting-edge knowledge in biotech, bioinformatics, and drug discovery through more such initiatives.
For those who missed the live session on Bioinformatics for Molecular Docking & Drug Discovey, the recording is now available on Biotecnika’s YouTube channel.
