"Structure and Mechanism Based Drug Design and Discovery"
Abstract: I will first give a brief overview of the current state of drug discovery and discuss the general trend of computational drug design and discovery through specific examples of our recent drug design and discovery efforts. The examples to be discussed include computational design and discovery of both small-molecule drugs (e.g. inhibitors of enzymes) and engineered protein drugs (with an improved activity and/or thermostability). It will be demonstrated that computational drug design is being evolved from traditional ligand-based or structure-based design to structure-and-mechanism-based design, with recent development of computational design methodology and computing power. The presentation will show how the state-of-the-art computational modeling and design can effectively be integrated with wet experimental tests (in vitro and in vivo) for drug discovery. Appropriately integrated with wet experimental studies, the state-of-the-art computational design is of great value not only for small-molecule drug discovery, but also for protein drug discovery and engineering. Integrated computational-experimental drug design and discovery efforts have led to exciting discovery of promising drug candidates.