Capabilities/Focus Area of Research:
Informatics: Bio-informatics, Chem-informatics and Pharmaco-informatics
Computational Structural Biology: Biomolecular engineering & Modeling, Computer-Aided Molecular
Design and Simulation, Quantum Chemical Calculations.
Rational Drug Design: Virtual screening, de novo design, pharmacophore perception,
SAR and ADME, Molecular docking, Conformational Analysis, Binding free energy
simulations, Protein Ligand interactions etc.
Evolutionary Bioinformatics: Phylogenetic Analysis etc.
Computational Biology and Bioinformatics Facility
Computational Biology and Bioinformatics (CBB) Facility@CSIR-CDRI provides an integrated environment for informatics systems, computational chemistry and molecular modeling to facilitate and enhance drug design and discovery programs at CSIR-CDRI. CBB group’s research effort are focused on studying the macromolecules and their interactions with small molecules through the concepts and methods of the computational sciences. Computer-based methods in bio-molecular sciences are an increasing complement to experiment. Particular uses are for studying molecular details that are not easily accessible to experiment and making experimentally-testable predictions, especially for drug design. We use structural bioinformatics and computational chemistry tools with specific focus on bio-molecular modeling and simulation, 3D-QSAR studies, virtual screening and development of computational predictive models towards the identification and design of small molecules as inhibitors/vaccines or chemical probes against various therapeutically important drug targets.
