Want To Design Drugs Using Computer-Assisted Techniques?
The CoutinhoLab is mainly involved in Structure- and Ligand-based drug design. Our expertise encompasses Molecular Docking to Molecular dynamics simulations. We also employ Free Energy Calculations to understand protein-ligand interactions to facilitate drug design. We also expertise in modelling organic reactions and their transition states using QM-based methods. We have recently embarked on employing our computer modelling expertise to solve the drug resistance problem.
The CoutinhoLab mainly focuses on four areas of research:
- nD-NMR techniques to deduce peptide and small molecule structures.
- Developing new QSAR formalism for peptides and small drug-like molecules.
- Structure- and Ligand-based drug design and synthetic optimization of hit molecules.
- Computer simulations to estimate Free-energy of binding for host-guest complexes and investigate drug-resistant mutations.