Mathematical Descriptors of Molecules and Biomolecules

Dr. Subhash C. Basak is a retired  Adjunct Professor at the Department of Chemistry and Biochemistry, University of Minnesota Duluth, USA. Dr. Basak received his PhD in biochemistry from the University of Calcutta, India. During the past four decades he has pioneered research in the development of novel mathematical chemodescriptors and biodescriptors principally via applications of discrete mathematics on chemical and biological systems. He also published extensively on the use of such descriptors along with proper statistical methods in drug design, predictive toxicology, characterization of emerging global pathogens as well as nanotoxicology. He has collaborated with over seventy research scientists located in four continents: Asia, Europe, North America, and South America, whom he fondly calls members of his “virtual team”. Such collaborations resulted in the publication of more than 300 journal papers and 35 book chapters. He is a full member of the International Academy of Mathematical Chemistry (IAMC) and a former Editor-in-Chief (EIC) of the international journal: Current Computer Aided Drug Design (CCADD).

• Approaching modeling in chemoinformatics and bioinformatics using mathematical descriptors: Some comments on the emerging landscape and future directions.- Hierarchy of descriptors: from topology to bio-descriptors.- Chirality Descriptors for Numerical Characterization of Enantiomers and Diastereomers.- QSAR Modeling Using Molecular Fragment Descriptors.- Quantitative Structure-Activity Analysis using Conceptual DFT and Information Theory-based descriptors.- Complexity of Molecular Ensembles with Basak’s Indices.- Descriptors from calculated stereo-electronic properties and molecular electrostatic potentials (MEPs) may provide a powerful “interaction pharmacophore” for drug discovery.- Network-based molecular descriptors for protein dynamics and allosteric regulation.