Abstract：For ~25 years the implementation of computational methods in drug discovery has promised to deliver new drugs to market faster and at lower cost than more traditional drug discovery methods. This promise is increasingly coming to fruition as computational methods have become more robust, more widely used and high powered, inexpensive gaming cards allow calculations to be completed in a timeframe that is meaningful to drug discovery teams. A number of examples, both retrospective and prospective will be provided that illustrate the implementation of physics-based algorithms such as WaterMap and Free Energy Perturbation (FEP+) to evaluate the druggability of a protein target binding site, identify druggable “hot spots”, assess opportunities for bridging water interactions, predict compound protein potency and selectivity and hence decrease the number of compounds needing to be synthesized to discover a clinical candidate.
Lecturer：Dr. Victoria Feher, global head of Schrödinger,Inc.
Venue：Room 426, Zhuangjin Building