This unforgettable event was masterfully hosted by Pritha Das, whose seamless coordination and dynamic presence set the perfect tone for the day. Their ability to engage the audience, facilitate thought-provoking discussions, and ensure a smooth flow between sessions was truly commendable. From the opening remarks to the closing reflections, Pritha infused the event with enthusiasm, professionalism, and an unwavering commitment to fostering meaningful conversations.

Beyond managing the logistics, she went above and beyond to ensure every participant felt heard and valued. Whether through engaging discussions, interactive elements, or their warm and welcoming approach, they left a lasting impression on all who attended. Their passion for knowledge-sharing and commitment to excellence made them an integral part of the event’s overwhelming success.

Moving forward with Advent Informatics –  Surojit Sadhu, Founder and CEO, Advent Informatics Pvt. Ltd.

Surojit started the session with a brief presentation about Advent. He focussed on its history and how he always tries to bring the best of global solutions to Indian users and enable cost-effective research. He shared the mission of Advent was to be an end-to-end high-quality software solution provider for Pharma, Biotech, Chemical companies and empower academics with state-of-the-art software for Chemoinformatics, Molecular Modelling, Medicinal Chemistry, and Chemical data management. He also shares a brief overview of the Solutions we offer from various companies like Chemaxon, Molsoft, Certara, Chempass, KeyModule, and Transgene IT.

He also shared how Advent’s clients appreciate the timely support Advent provides and rate Advent very highly in terms of its support and responsiveness.

Leads from Space – Prof. Ruben Abagyan, Founder – Molsoft LLC

Covering Leads from Space, Prof. Ruben delivered a compelling session and spoke about the approach of discovering leads by screening billions of compounds against 3D/AI/ML target activity Models. His talk focussed on the various technologies developed by Molsoft and how Molsoft uses those technologies for Drug Discovery. He also stressed on the history of Molsoft and mentioned that Molsoft was the first company that developed a working flexible docking algorithm based on the foundation of Internal Co-ordinate Mechanics ( ICM). He shared valuable case studies and real-world applications that illustrated the practical impact of Molsoft’s ICM tools in today’s landscape.  Attendees particularly appreciated the actionable insights and innovative approaches discussed.

Driving Innovation in Computational Drug Discovery – Dr. Andrew Orry – Senior Scientist – Molsoft LLC

This session focused on Novel High Accuracy 3D screening Technology for Targeted and Ultra-Large Libraries, with Dr. Andy shedding light on key trends and emerging developments at Molsoft in this space. He highlighted how Molsoft has outperformed other docking algorithms in docking challenges. He discussed how Molsoft ICM technologies are transforming Hit rates through cutting-edge virtual screening workflows. The integration of AI and GPU-based technologies allows ICM’s RIDGE to screen 100 structures/sec/GPU while GigaScreen can screen through 1B compounds using a single GPU box in a day. A highlight of the talk was the discussion on the integration of AI and ML in Molsoft tools, which resonated strongly with the audience. The session concluded with an engaging Q&A, where attendees sought further clarity on implementation and best practices.

Modelling Bifunctional Protein Degraders Employing ICM: Some in-house Success Stories – Dr. Subhendu Mukherjee, Molecular Modeling and Informatics Head, Aurigene Oncology Limited

Dr. Subhendu was our first guest speaker to come up on stage and speak about his experience with Molsoft tools. He captivated the audience with his expertise on PROTAC design. He mentioned that they have had many success stories with ICM but shared some shortlisted ones done utilizing Molsoft ICM.  He briefly introduced Protein degrades and Ternary complexes and discussed in detail PROTAC Ternary complex modeling. He then moved on to how they are utilizing ICM for PROTAC modeling highlighting the steps. They emphasized the challenges and opportunities within the field, presenting data-driven insights and expert predictions. A key moment was the discussion on ALMOND, developed within Aurigene Oncology which sparked lively interaction among participants.

4D docking and other tools: Scaling the ICM learning curve – Dr. Ramesh Sistla, Founder and MD, Think Molecular Technologies Pvt Ltd

He talked about the importance of 4D docking and highlighted that 4D docking is the closest we can come to considering protein flexibility in a high throughput manner and using 4D docking in VLS is likely to enhance hit rates. He then shared a case study with IRAK4 inhibitors. He also mentioned how comprehensive the offering is allowing him to do almost everything in the same interface. He also mentioned some improvements that need to be made in ICM to make the software even better.
He also delved into his other favorite thing in ICM the APF – Atomic Property Fields, which is the closest we can come to molecular recognition. He also touched upon a few case studies on PROTACs done using ICM tools showcasing the versatility of Molsoft’s offerings.

Success stories of Small Molecule and Antibody Design- Dr. Tripuraneni Srinivas, CADD Head, Syngene International Ltd.

Dr. Srinivas in his short and informative presentation spoke about how they have had multiple success stories with ICM in diverse modalities like small molecules, PROTACs, and Antibody design.   He discussed how Syngene used ICM in different facets of drug discovery like Small Molecule Drug Discovery using Structure-based HTVS, Covalent and non-covalent docking and also selective and dual inhibitor design. He also mentioned the usage of ICM in Biologics particularly Antibody modeling, Peptide designing, and designing RNA binders. Taking his talk forward he highlighted how ICM is being employed in PROTAC modeling and SAR analysis. 

Modelling and rapid synthesis of RIPK-2 degraders with improved ADME and PK parameters using in-house partial PROTAC library – Dr. Sunil Kumar Panigrahi, Associate VP CADD & Informatics, Aurigene Pharmaceutical Pvt. Ltd.

Dr. Sunil highlighted that they have been using Molsoft since 2010 and then delved into his topic. RIPK2 is a Ser/Thr/Tyr kinase observed to be amplified in ~65% of lethal metastatic castration-resistant prostate cancers, where overexpression is associated with disease progression and poor prognosis, while its genetic knockout noticeably reduces prostate cancer metastasis. He spoke about how APSL has successfully identified a RIPK-2 degrader from a known RIPK-2 inhibitor, using CADD and ML-based approach to address these challenges and ICM was an integral part of the exercise. He gave an in-depth presentation on TDP: PROTACs and Glues with a special focus on a case study on RIPK-2. and we have to agree it was very educational and the audience loved it.

Covalent Docking in ICM: Transforming Drug Discovery with Precision and Innovation – Dr. Pathan Mohsin Khan, Junior Application Scientist, Advent Informatics Pvt Ltd.

The session covered key aspects of covalent docking, starting with the history and role of covalent inhibitors in drug discovery. It explained the fundamentals of covalent docking, including its process, advantages, and essential components like identifying reactive residues and designing suitable ligands. The discussion emphasized selecting the right warhead for covalent bonding and the factors influencing this choice. Various approaches to covalent docking were explored, with a demonstration using MolSoft, highlighting its tools and techniques. A benchmark of MolSoft’s covalent docking showcased its success and performance, concluding with a comparison showing ICM’s superior accuracy in reproducing binding poses and scoring ligands effectively over other tools.