Summary
The technical sessions were meticulously structured to combine theoretical understanding with extensive practical hands-on training.
Day 1: Structure-based drug design
The first day focused on Structure-Based Drug Design (SBDD). Participants were introduced to:
Virtual screening workflows
Target identification and validation
Molecular docking procedures
Analysis and interpretation of docking results
Live demonstrations were conducted to showcase the complete workflow of molecular docking, from retrieving protein structures to analysing binding interactions and scoring functions and analysis/interpretation of results. Participants actively performed docking simulations under expert guidance.
Day 2: QSAR modelling
The second day concentrated on Quantitative Structure-Activity Relationship (QSAR) modelling. The sessions covered:
Descriptor calculation and dataset preparation
Feature selection techniques
Bayesian machine learning approaches
Multiple Linear Regression (MLR)-based QSAR model development
Model validation and statistical interpretation
Participants gained hands-on experience in building predictive models and understanding statistical parameters such as R², Q², RMSE, and validation techniques to ensure model reliability and robustness.
Day 3: Pharmacophore modelling
The third day was devoted to Ligand-based and Structure-based Pharmacophore Modelling. The resource person demonstrated:
Pharmacophore hypothesis generation
Feature mapping (H-bond donors, acceptors, hydrophobic centers, aromatic rings)
Pharmacophore Fit score
Model validation
Participants explored practical examples to understand how pharmacophore models guide virtual screening and lead optimization strategies.
One of the most remarkable and rewarding aspects of the workshop was the overwhelming enthusiasm and satisfaction expressed by the students. The participants were genuinely delighted with the quality of learning, live demonstrations, and hands-on exposure provided throughout the three days. The practical orientation of the sessions, combined with clear explanations and real-time problem solving, significantly enhanced their confidence in applying computational drug design techniques independently.
Students actively engaged in discussions, clarified their doubts during interactive sessions, and showed keen interest in exploring advanced tools beyond the scheduled curriculum. Their positive feedback during the valedictory session clearly reflected that the workshop not only strengthened their technical skills but also inspired them to pursue research in computational drug discovery with renewed motivation.
Most importantly, the participants returned from the workshop with greater energy, enthusiasm, and scientific spirit. The program successfully ignited curiosity, built confidence, and instilled a deeper interest in in silico drug design methodologies, making it one of the most fulfilling outcomes of the entire event.
About Workshop
The Department of Pharmaceutical Sciences, School of Biotechnology & Pharmaceutical Sciences, Vignan s Foundation for Science, Technology and Research (VFSTR), Vadlamudi, successfully organized a three-day intensive workshop titled Computational Drug Design in Practice - A Hands-on Training with Drug Design Software from 24th to 26th February 2026 in physical mode at the AFD Conference Room, VFSTR.
The workshop was designed as a skill-oriented training program with the primary objective of providing on-site practical exposure to modern in silico drug design techniques using advanced computational and informatics tools. With the rapid integration of computational strategies in pharmaceutical/biomedical research and drug discovery, there is an increasing need to equip students, research scholars, and faculty members with hands-on expertise in structure-based and ligand-based drug design approaches.
This program aimed to bridge the gap between theoretical knowledge and practical implementation, thereby strengthening academic understanding, enhancing research competencies, and preparing participants for real-world applications in Pharmaceutical Sciences, Drug Discovery, Biotechnology, Bioinformatics, and allied disciplines.
The workshop featured a distinguished expert, Dr. Dhivya Shanmugarajan, Scientific Technical Manager at Mirai Dynamics, Chennai, as the distinguished resource person. Her extensive experience in computational chemistry and drug design provided participants with both conceptual clarity and practical insights into current research/industry-oriented methodologies.
The formal inauguration of the workshop was held on 24th February 2026. The inaugural session was graced by Dr. Ch. Jithendra, Head of the Department; Dr. Dhivya Shanmugarajan, Resource Person; Dr. Shaik Abdul Rahaman, Professor; Dr. Mithun Rudrapal, Program Coordinator.
During the inaugural address, the dignitaries emphasized the importance of computational drug design in modern pharmaceutical and biomedical research. They highlighted how such skill-development initiatives empower students and researchers with cutting-edge technological competencies, enhance research productivity, and improve employability in academia and industry. The speakers collectively stressed the relevance of continuous upskilling in emerging domains in drug design such as molecular modeling, virtual screening, molecular docking, QSAR and pharmacophore modeling.
The workshop witnessed enthusiastic participation from 45 participants, including undergraduate and post-graduate students, research scholars and faculty members from Pharmaceutical Sciences, Biotechnology, Bioinformatics, and Information Technology departments of VFSTR, along with faculty members from nearby colleges.
Interactive elements such as brainstorming sessions, Q&A/ discussion sessions, and participant assessments were conducted to reinforce learning outcomes. The engagement and active participation throughout the sessions reflected the keen interest of attendees in computational drug design methodologies.
The workshop concluded with a valedictory session on the third day. During the valedictory session, the Head of the Department and the Resource Person once again emphasized the importance of active participation throughout the workshop. They highlighted how the knowledge and hands-on training gained in Computational Drug Design should not remain limited to the three-day program but be incorporated into regular academic practice, research activities, and future project work. They encouraged students and researchers to continuously apply computational tools in their dissertations, research proposals, and publications to strengthen scientific outcomes.
Participants shared their valuable feedback, expressing appreciation for the structured curriculum, practical orientation, and expert guidance provided during the three-day program. Certificates were distributed to all participants in recognition of their successful completion of the training.
In the vote of thanks, Prof. Shaik Abdul Rahaman expressed profound gratitude to Dr. Dhivya Shanmugarajan for delivering insightful lectures, conducting comprehensive practical demonstrations, and providing continuous guidance throughout the workshop. Her valuable contribution significantly enriched the knowledge and technical skills of the participants in computational drug design.
The organizing committee also extended sincere thanks to The Hon’ble Vice-Chancellor of VFSTR, Dean, School of Biotechnology and Pharmaceutical Sciences, Dean, Research & Development, Head of the Department, Faculty members and research scholars of the Department, Non-teaching and supporting staff, media team, IT personnel and AFD in-charge. Their dedicated support and coordination ensured the smooth and successful conduct of the workshop.
Finally, Dr. Mithun Rudrapal, Associate Professor and Program Coordinator, acknowledged everyone who directly or indirectly contributed to the successful completion of the program and expressed heartfelt appreciation to all participants for their enthusiasm, discipline, and active involvement, which made the workshop meaningful and impactful. The coordinator of the program also shared that considering the enthusiastic response and active involvement of participants, the next advanced version of the workshop on Computational Drug Design will be conducted in the near future to provide deeper insights and extended hands-on experience with emerging drug design software and techniques.
