Computational Methods in Drug Discovery: Theory and Applications

Computational chemistry and molecular modeling are multidisciplinary areas of research that transcend boundaries between biology, chemistry and physics, where the computer is used to determine structures, energies and other molecular properties of chemical entities. These methods evolved, over the last decades to contribute to, and cover many aspects of modern chemical and biological research spanning the entire range between small molecules and macromolecules. In particular computational tools are playing pivotal roles in contemporary drug design efforts.

This seminar will present the main computational tools involved in drug design such as molecular dynamics (MD) simulations, docking simulations and statistical modeling and how these are integrated into drug-design related workflows (e.g., virtual screening, lead optimization). Examples will be provided on how computations are used to provide insight into the structure and dynamics of bio-molecules and their complexes with potential ligands and how this insight could be used for drug design. Specific case studies will include studies on CFTR, the main protein implicated in cystic fibrosis and on inhibitors of protein kinases (e.g., GSK-3) which is implicated in neurodegenerative diseases.