Research efforts are focused on studying the protein macromolecules and their interactions with small molecules using structural bioinformatics and computational chemistry tools with focus on modeling and simulation, 3D-QSAR studies, virtual screening. We are also involved in development of predictive models using machine learning approaches for identification and design of small molecules as inhibitors against various therapeutically important drug targets. My group also focuses on developing databases and webservers to facilitate understanding of biological processes.
Bio-informatics and Cheminformatics
- Computational Structural biology: Homology Modeling, Molecular docking and Simulation studies.
- Rational Drug design: Virtual screening, de novo design, pharmacophore identification and Quantitative Structure Activity Relationship (QSAR) studies.
- Prediction models: Machine learning Approaches.
- Development of Databases and Webservers.
- Network and System Biology.