Metamorphosis of Computational Chemistry Driven by Artificial Intelligence and Industry 5.0

Garikapati Narahari Sastry is currently working as the Director of CSIR-North East Institute of Science and Technology, Jorhat. Prof. Sastry is a chemist, working in the interdisciplinary areas spanning chemistry, biology, modeling, and informatics. Prof. Sastry has been effective in employing computational and theoretical methods to solve problems in chemistry, biology, and allied areas. These efforts are embedded not only to provide a robust platform for carrying out research in CADD but also to inculcate the culture of developing software packages. He has made fundamental contributions in the areas of a) computational and theoretical chemistry; b) theoretical organic chemistry and reaction mechanism; c) software and data base development for drug discovery (Molecular Property Diagnostic Suite), d) non-covalent interactions, e) cooperativity of non-covalent interactions, f) computer-aided drug design. Under his guidance 29 people were awarded Ph.D., 20 Post-doctoral fellows, 235 students have done internship or short-term projects. In his career, he has delivered more than 480 lectures in international and national conferences/workshops/seminars. His research work was published in more than 330 research papers and reviews, which received over 12,554 citations, with an h-index of 55.

Hridoy Jyoti Mahanta obtained a PhD in Computer Science and Engineering from Assam University, Silchar, India. He is currently working as a Scientist in the Advanced Computation and Data Sciences Division at CSIR-North East Institute of Science and Technology, Jorhat. His areas of interest include Artificial Intelligence, Machine Learning, Deep Learning, and their applications in the natural sciences, database development, and Software development. He has been closely working with Dr. G. Narahari Sastry for the past three and a half years, focusing on applying artificial intelligence and machine learning to solve fundamental problems in Bioinformatics, Chemoinformatics, and Chemistry. He has published around 36 papers in peer-reviewed journals and international conferences.

Selvaraman Nagamani is a Scientist at Advanced Computation and Data Sciences Division, CSIR – North East Institute of Science and Technology, Jorhat, Assam, India. He obtained his PhD from Alagappa University, India and received the ICMR – Senior Research Fellowship (2014-2016). In 2017, he received prestigious DST – National Postdoctoral Fellowship to work with Dr. G. Narahari Sastry in CSIR – IICT Hyderabad. In 2021, he joined as a Scientist in Advanced Computation and Data Sciences Division, CSIR – NEIST. His research interests are developing open-source computational drug discovery software, applying novel and state-of-the-art computer aided drug design methods, network pharmacology, AI, and ML approaches in computational drug discovery. He has published more than 50 papers in peer review journals.

Dinadayalane Tandabany has been Associate Professor of Chemistry at Clark Atlanta University, USA, since 2014. After being awarded his Ph.D in Chemistry from Pondicherry University, India, he took up a research position at Jackson State University, USA, where he conducted high performance computational investigations of structures, reactivities, electronic, transport and mechanical properties of carbon based nanomaterials, and taught a number of classes in general and computational chemistry prior to taking up his current role.He has co-authored over 70 papers and 8 book chapters, has been awarded a number of awards for his work, and has presented talks at numerous conferences. In addition, he actively works to help increase the number of underrepresented undergraduate and graduate students in computational chemistry and nanoscience research.