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Current Research Activities and Earlier Contributions


Computer Aided Drug Design


Non Covalent Interactions (NCI)


Cooperativity of NCI


Molecular Property Diagnostic Suite

  • Developing indigenous software for drug design, discovery and development with a novel approach, namely disease specific portal development, is one of the most active roles taken by GNS group. This mission is aimed to end overdependency of CADD software, and leads to saving academic institutions spending crores of rupees on buying commercial software.
  • With about 300 publications across various disciplines and excellent citations across the disciplines illustrate that the highly interdisciplinary approaches are the integral part of the research group. These research topics strongly connect the four paradigms of science: experimental, theoretical, modelling and data science research.
  • Fundamental contributions in supramolecular chemistry which itself is a highly interdisciplinary area.
  • Prolific contributions in the area of a) Noncovalent interactions, especially with fundamental contributions in the area of ion-molecule interactions, b) Cooperativity of noncovalent interactions a concept that has been developed by his group, c) Computer aided drug design, d) Aromaticity, e) bucky bowl chemistry f) pericyclic reactions g) Machine learning applications for drug screening, h) Development strategies to model selectivity, permeability and drug molecule screening using dynamic pharmacophore modelling, polypharmacology and network pharmacology approaches.
  • Several of the computational predictions from his group are verified experimentally and new experiments are carried out based on the computational methods.
  • Trained 27 Ph.D.’s, 20 Postdocs, and over 200 students who carried out projects for various dissertation works such as, M.Tech., M. Pharm, M.Sc., B.Tech. and B. Pharm courses.
  • Worked on industrially relevant projects as well as collaborated with Industry.
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