Chang-Guo Zhan and Fang Zheng

Molecular Modelling and Biopharmaceutical Center and Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, KY 40536, USA. E-mail: zhan@uky.edu

In this talk, I will first give a brief overview of drug discovery and development through state-of-the-art computational design, and discuss the general trend of computational drug design and discovery through specific examples of our recent efforts in drug design, discovery, and development (from computational design to clinical development). The presentation will show how the state-of-the-art computational modelling and design can effectively be integrated with wet experimental tests (in vitro and in vivo) for drug discovery and development. Appropriately integrated with wet experimental studies, state-of-the-art computational design is of great value not only for small molecule drug discovery, but also for discovery and development of novel therapeutic proteins engineered from naturally occurring proteins. Integrated computational-experimental drug design and discovery efforts have led to exciting discovery of promising drug candidates, including our designed novel drugs that are currently in clinical trial phase II.