The Data Driven Drug Discovery (D4) vertical started its operations in October 2020 with the objective of conducting research in the field of modern Machine Learning methods applied to Computational Chemistry and Drug Discovery. Since commencement, we have evolved into a strong team of professors, postdocs, scientists, and students working on our projects. This platform has provided ample opportunities for research and learning, and the efforts of the team have borne fruit in the form of publications in leading journals and conferences and collaborations with other institutes and the industry. We emphasize knowledge acquisition through participation in seminars and conferences. We have also launched a seminar series in collaboration with academia from other institutes and industry where experts are invited to speak on topics in Artificial Intelligence and Machine Learning in Drug Discovery. D4 also provides opportunities to students to work on our projects and get mentored by academia from premier institutes and industry, thereby providing them a stepping stone to embark on a career in the field of research.

List of On-going Projects

  • Development of ultra large dataset of protein -ligand binding affinities
  • Machine learning algorithms for protein-ligand binding affinities
  • Development of protein-ligand binding affinity datasets for kinases (In collaboration with INSILICO)
  • Deep Learning Methods for de novo molecular generation
  • Neural Network potentials: Accurate representation of potential energy surfaces of druglike molecules
  • Deep Learning for tackling inverse problems in chemistry