Advancing Computer-Aided Drug Discovery with AI
17th –22nd August 2026 | Kakatiya University, Warangal
Kakatiya University hosted an intensive six-day hands-on workshop focused on the Applications of AI and Molecular Modeling Tools in Drug Discovery using MolSoft. Organized through the Centre for Training and Research in Life Sciences, Pharmaceutics and Allied Disciplines (CTRLSPAD), Kakatiya University and Advent Informatics Pvt Ltd, the programme provided participants with practical exposure to MolSoft ICM and its integrated computational drug discovery capabilities. From molecular visualization and structure preparation to advanced docking, molecular dynamics, ADMET, QSAR, SAR analysis and PROTAC modeling, the workshop demonstrated how MolSoft can bring multiple stages of computational drug discovery together within a powerful and intuitive scientific environment.
A Hands-on Journey Through Modern Drug Discovery
The workshop was designed around a simple philosophy:
Learn -> Explore -> Apply
Rather than limiting the programme to software demonstrations, participants worked through practical computational workflows and explored how different molecular modeling approaches can be applied to real drug discovery challenges. Across six days, the training progressed from fundamental concepts to increasingly advanced applications, giving participants a broad view of the MolSoft computational drug discovery ecosystem.
Why MolSoft?
One Platform. Multiple Drug Discovery Workflows.
Modern drug discovery requires researchers to move seamlessly between different computational approaches. MolSoft brings these capabilities together within an integrated environment, allowing researchers to investigate molecular structure, interactions, dynamics, properties and activity relationships without treating each task as an isolated workflow. During the Kakatiya University workshop, participants experienced this breadth firsthand.
Molecular Modeling:
Participants were introduced to MolSoft’s molecular graphics and modeling environment, learning how to visualize, prepare and work with molecular structures as the foundation for downstream computational studies.
Advanced Molecular Docking
The workshop covered multiple docking strategies, including:
- Small-molecule docking
- Virtual library screening
- Peptide docking
- Covalent docking
- Induced Fit Docking
- Template-based docking
- Interaction-restraint docking
- Protein–protein docking
This breadth allowed participants to appreciate how docking strategies can be adapted to different biological and drug discovery problems.
Molecular Dynamics
Participants explored molecular dynamics simulation using ICM/OpenMM, including simulation setup, launching jobs and analysis of simulation results. This provided an opportunity to move beyond a static protein–ligand view and investigate molecular behaviour dynamically.
Structure Modeling & Optimization
The programme included hands-on exposure to homology modeling, model refinement and validation, as well as the ICM 3D Ligand Editor for optimizing ligands within binding sites.
ADMET & Drug-Likeness Assessment
Participants were introduced to ADMET analysis, including pharmacokinetic and toxicology profiling through the MolScreen panel—highlighting how molecular design can be complemented by early assessment of important drug-like properties.
PROTAC Modeling
The workshop also introduced participants to the emerging area of targeted protein degradation through PROTAC docking and the ICM PROTAC Model Builder.
RIDE, QSAR & SAR
The programme extended into ligand-based computational approaches with:
- RIDE – Rapid Isoster Discovery Engine
- 2D and 3D QSAR
- SAR analysis
- Extended SAR analysis
Participants were able to explore how structural and activity relationships can be investigated computationally to support lead optimization and molecular design.
From Structure to Strategy
A Complete Computational Perspective on Drug Discovery
One of the key strengths demonstrated throughout the workshop was the ability to connect different computational techniques into a broader drug discovery workflow.
Structure → Modeling → Docking → Dynamics → Optimization → ADMET → QSAR/SAR
Rather than learning individual computational techniques in isolation, participants were exposed to how these approaches can complement one another throughout the drug discovery process.
This integrated approach is at the heart of the MolSoft ICM platform—bringing molecular modeling, structure-based design and ligand-based analysis into a unified scientific environment.
Six Days. Multiple Computational Workflows
Day 1
AI in Drug Discovery & MolSoft Fundamentals
Introduction to AI and machine learning concepts in drug discovery, MolSoft technologies, molecular graphics, small-molecule docking, virtual library screening and molecular dynamics.
Day 2
Advanced Docking
Peptide docking, covalent docking and induced-fit docking, supported by practical exercises and interactive Q&A.
Day 3
Homology Modeling & Protein–Protein Docking:
Model preparation, refinement and validation, template-based docking, interaction restraints and protein–protein docking.
Day 4
Ligand Optimization, ADMET & PROTACs
3D ligand optimization, ADMET profiling and PROTAC modeling using the ICM PROTAC Model Builder.
DAY 5
RIDE, QSAR & SAR
Rapid isoster discovery, 2D/3D QSAR and structure–activity relationship analysis.
DAY 6
Advanced SAR & Valedictory
Extended SAR analysis, practical examination and valedictory session.
Learning MolSoft Through Practice
Beyond Demonstrations. Into Application.
The workshop placed strong emphasis on hands-on learning, with practical sessions integrated throughout the programme. Participants were able to work through computational workflows, explore MolSoft’s capabilities and understand how different tools can be applied to research questions encountered in drug discovery.
This practical approach helps researchers move from:
“I know what the tool does” to “I know how to use it for my research.”
Bridging Academic Research & Real-World Drug Discovery
The Kakatiya University workshop reflects the growing need for researchers and students to develop practical computational drug discovery skills alongside their knowledge of pharmaceutical and life sciences.
By combining conceptual understanding with hands-on training, the programme provided participants with an opportunity to explore how modern computational methods can support:
MolSoft’s broad computational environment makes it possible to explore these interconnected stages within a coherent workflow.
Building the Next Generation of Computational Drug Discovery Researchers
The future of drug discovery will increasingly depend on the ability to combine experimental science, computational modeling, data-driven methods and AI. Workshops such as this help create that bridge—giving students, researchers and faculty an opportunity to experience sophisticated computational approaches through practical application. At Kakatiya University, participants explored not only what modern molecular modeling tools can do, but also how these technologies can become part of a broader drug discovery strategy.
Kakatiya University × MolSoft × Advent Informatics
Empowering researchers with the tools to model, analyze and design better molecules.
The workshop was conducted at Kakatiya University, Warangal, with Prof. B. Venkatram Reddy, OSD, Dean Faculty of Sciences as Chief Guest; Prof.K Mallikarjuna Reddy, Co-ordinator, UGC, Kakatiya University, as Guest of Honour; as well as Prof. T. Manohar, Principal, UC, Kakatiya University as Guest of honor and Surojit Sadhu, CEO, Advent Informatics / MolSoft LLC in India, as Keynote Speaker. The event would not have been possible without the efforts put by Prof. Prasad Neerati, Director and Prof. P. Shastri, Additional Director of Centre for Training and Research in Life Sciences, Pharmaceutics and Allied Disciplines (CTRLSPAD), Kakatiya University and our trainers Dr. Shamshair Singh, Dr. Nachiket Joshi and Dr. Deepak Sharma.
Interested in Bringing MolSoft Training to Your Institution?
Whether you are a university, research institute, pharmaceutical company or CRO, a customized MolSoft workshop can help your researchers develop practical skills in computational drug discovery.
From introductory molecular modeling to advanced workflows in docking, molecular dynamics, virtual screening, ADMET, QSAR, SAR and AI-driven drug discovery, training programmes can be tailored to your research requirements.
Bring the MolSoft experience to your institution.
Contact Advent Informatics to discuss a customized MolSoft workshop.