Joint Chemical Physics / Biochemistry Seminar
We will discuss computational methods for modeling protein structure and protein-ligand binding.
We have developed a hierarchy of methods including docking and empirical scoring functions, continuum solvent based approaches, and free energy perturbation theory.
These methods have been extensively benchmarked against large experimental data sets and have also been used prospectively in a series of drug discovery projects.
We will discuss the results of two projects in which computational methods have been the principal approach to ligand design.
The success of these projects demonstrates that biomolecular modeling has reached the point where it has the potential to transform drug discovery efforts when a state of the art approach is applied to a suitable target.