(566k) Chematica: An Automatic Chemist for the XXI Century

The millions of reactions performed and compounds synthesized by organic chemists over the past two centuries connect to form a network larger than the metabolic networks of higher organisms and rivaling the complexity of the World Wide Web. Despite its apparent randomness, the network of chemistry has a well-defined, modular architecture and evolves in time according to trends that have not changed since the inception of the discipline, thus projecting into chemistry’s future. Analysis of organic chemistry using the tools of graph theory, linguistics and machine learning enables the optimization of chemical syntheses including predictions of how unknown molecules can be efficiently made. All of these capabilities are embodied in a unified software environment called Chematica. Chematica plans synthesis of life-saving drugs, dyes and pigments, complex natural products and any other molecule one wishes to make in a matter of seconds vs. weeks to  months by human experts.  Chematica is the Deep Blue of chemistry, constantly self-learning and improving. It is already being deployed in and used by the American and E.U. chemical industries and also by several national  security/intelligence agencies (in the context of chemical warfare prevention). Please come see the live demo of Chematica at the lecture!

Key References:

1. B.A. Grzybowski, K.J.M. Bishop, B. Kowalczyk, C.E. Wilmer The wired universe of organic chemistry Nature Chemistry 1, 31 (2009).

2. K.J.M. Bishop, R. Klajn & B.A. Grzybowski The core and most useful molecules in organic chemistry  Angew. Chem. Int. Ed., 45, 5348 (2006).

3. M. Fialkowski, K.J.M. Bishop, V. Chubukov, C.J. Campbell & B.A. Grzybowski, The architecture and evolution of organic chemistry, Angew. Chem. Int. Ed., 44, 7263 (2005)

4. C.M. Gothard, S. Soh, N.A. Gothard, B. Kowalczyk, Y. Wei. B. Baytekin, B.A. Grzybowski Rewiring Chemistry: Algorithmic Discovery and Experimental Validation of One-Pot Reactions in the Network of Organic Chemistry. Angew. Chem. Int. Ed. 51, 7922  (2012).

5. M. Kowalik, C.M. Gothard, A.M. Drews, N.A. Gothard, A. Wieckiewicz, P.E. Fuller, B.A. Grzybowski, K.J.M. Bishop Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry. Angew. Chem. Int. Ed. 51, 7928 (2012).

6.  P.E. Fuller, C.M. Gothard, N.A. Gothard, A. Wieckiewicz, B.A. Grzybowski Chemical Network Algorithms for the Risk Assessment and Management of Chemical Threats. Angew. Chem. Int. Ed. 51, 7933 (2012).