About the Speaker:-Dr. Mahesh Kulharia is a Professor and Director at the Centre for Computational Biology and Bioinformatics at the Central University of Himachal Pradesh. He holds a Ph.D. in Bioinformatics and has completed postdoctoral fellowships at the Max Planck Institute of Molecular Physiology in Germany and Maastricht University in the Netherlands. His research focuses on structural bioinformatics, protein-ligand interactions, molecular docking, protein dynamics, metalloproteomics, drug discovery, viral proteins, and systems biology. With his extensive expertise, Dr. Kulharia continues to contribute to advancements in computational biology and bioinformatics, fostering innovative approaches in drug discovery and molecular research.

Abstract:-In the realm of chemoinformatics, accurate and unambiguous molecular identification is crucial for reproducibility, data sharing, and computational processing. Traditional systems like InChI and SMILES, while widely adopted, suffer from limitations in stereochemical precision and redundancy, particularly in the handling of complex chiral molecules. This work introduces MUnKeyG (Molecular Unique Key Generator)-an innovative framework designed to overcome these shortcomings. MUnKeyG leverages a deterministic algorithm that incorporates stereochemical, bond order, and topological information into a unique, machine-readable string key, ensuring non-redundant and error-free rework of molecules. Benchmarking against large datasets such as ChemBridge and PubChem demonstrates MUnKeyG’s superiority in differentiating stereoisomers and eliminating duplications that persist in existing systems. Case studies, including the stereochemical complexities of Everninomycin and thalidomide, underscore the critical importance of accurate molecular nomenclature. MUnKeyG thus has emerged as a robust and scalable solution that aligns with IUPAC’s vision for standardized, automated chemical naming in the age of computational chemistry.