This Wednesday! Join the Center for Computational Science as they co-sponsor a Greater Boston TheoChem Seminar with Connor Coley, Associate Professor of Chemical Engineering, Electrical Engineering and Computer Science at MIT
Talk Title: Computer-aided synthesis planning: the basics & beyond
Abstract: Much progress has been made in recent years toward the development of computer-aided synthesis planning (CASP) programs capable of recommending retrosynthetic pathways to molecules of interest. Modern programs make use of machine learning techniques to learn feasible retrosynthetic disconnections from databases of published organic reactions. In the first half of the talk, I will discuss the key components of CASP and the variety of approaches that have been taken by our group and others to address them. In the second half, I will focus on a couple of recent research directions we have undertaken to (i) improve our ability to ideate pathways for complex molecules, (ii) make recommended pathways more experimentally actionable, and (iii) critically evaluate the feasibility of proposed transformations.