My research uses computational and cheminformatic methods for the design of drug-like molecules, polymers and nanomaterials with specific chemical and biological properties, and the development of cheminformatics software and network measures for moleclar design. Current research interests include analysis of chemical space networks and application of machine learning in chemistry. I have also worked on the development of novel molecular descriptors and robust property modeling methods for the prediction and interpretation of protein-ligand binding and protein similarity classification.
Experience in quantum chemistry, QSAR, in silico drug design, software development, statistical modeling, machine learning, web design, teaching at all levels; science administration, conference organization, scientific & photographic editorial experience. Editor of a book on Electron Density and co-uthor of several book chapters and research articles in physics, chemistry, biology & philosophy journals and popular science magazines; presented research papers & invited lectures at national & international scientific & photography conferences.
My research uses computational quantum chemistry, network science and machine learning for materials, drug and molecular design. Current research interests include analysis of chemical space networks, application of deep learning in chemistry, and development of novel molecular descriptors, cheminformatics software and property modeling methods for prediction and interpretation of protein-ligand binding and protein similarity classification.
RESEARCH STUDENTS GUIDED
- Ganesh Prabhu, Department of Chemistry, Shiv Nadar University, 2012-2017. Ph.D. thesis entitled “Diversity Oriented Synthesis of a Molecular Library, Analysis of Molecular Diversity through Network/Graph Measures and Correlation with Biological Activity Profile(s)” June 2017
- Pinaki Saha, Department of Chemistry, Shiv Nadar University, 2013-2018. Ph.D. thesis entitled "Application of electron density-based analysis in the study of nanoclusters and biomolecular interactions" Jan.2018.
- Rudra Agarwal, Department of Chemistry, Shiv Nadar University, undergraduate thesis entitled "ab initio calculation and design of novel structures, May 2018.
Currently active research programs include:
1. Drug, polymer and nanomaterials design through QSAR/QSPR modeling, deep learning and statistical learning algorithms;
2. Protein and DNA bioinformatics using structure-based methods and molecular descriptors;
3. Chemical and biological networks: We are developing novel ways of looking at chemical space, using graph and network properties for the study and design of molecular libraries.
4. Computational Nanoscience and the Materials Genome Initiative: Discerning and exploiting patterns in chemical data lies at the heart of any systematic program for materials design: mining this growing mass of experimental data using the tools of ab initio quantum chemistry, statistical learning and pattern recognition to discover complex quantitative relationships between chemical structure and the properties of clusters, nanoalloys and nanomaterials, complementing first-principles computations.
Alexander von Humboldt Foundation Fellow
Betty Barker Award, Schenectady Photographic Society, Schenectady, NY
Associate of the Photographic Society of America