Computational Advances in Structural Biology

Abstract:

Since the advent of organic chemistry as a basis for drug development, millions of organic molecules of various sizes and shapes have been discovered or synthesized and tested for various properties, and thousands of them have become clinical drugs. Can we understand this data and use it to discover new drugs addressing unmet medical needs? To contribute to this endeavor, we develop computational tools to enumerate, visualize and search the vast chemical space of drug-like molecules and use our tools in applied projects involving organic synthesis and bioassays. I will discuss the impact of artificial intelligence for enumerating chemical space, selecting new molecules, assigning their targets and plan their syntheses, with experimental examples in small molecule drugs and peptides.