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
New insights into the molecular mechanisms of glutaminase C inhibitors in cancer cells using serial room temperature crystallography