Synthesis planning, mechanistic analysis and discovery of new reaction classes in the age of computers
- ISC and TH Seminar
- Date: Dec 1, 2023
- Time: 11:00 AM - 12:30 PM (Local Time Germany)
- Speaker: Bartosz A. Grzybowski
- Bartosz A. Grzybowski is a Distinguished Professor of Chemistry at UNIST and a Director of the IBS Center for Algorithmic and Robotized Synthesis (CARS). He is also Professor at the Institute of Organic Chemistry, Polish Academy of Sciences. Although he has spent a large fraction of his research career on esoteric problems of self-assembly and non-equilibrium systems, he considers his most impactful discoveries to be in the area of computer-driven synthesis (e.g., the Chematica/Synthia and Allchemy programs).
- Location: FHI library (building A)
- Host: ISC and TH Department
After decades of rather unsuccessful attempts, computers are finally making impact on the practice of synthetic chemistry. This change is made possible by the combination of increased computing power and, above all, new algorithms to encode and manipulate synthetic knowledge at various levels, from sequences of full reactions to sequences of mechanistic steps. In my talk, I will illustrate how these advances have enabled completely autonomous planning of multistep syntheses of complex (natural product) targets, how they allow us to elucidate complex reaction mechanisms and, above all, discover new classes of reactions.
Relevant references
1. T. Klucznik et al. Syntheses of medicinally-relevant molecules planned by computer and executed in the laboratory. Chem 4, 522-532 (2018)
2. B. Mikulak-Klucznik et al. Computational planning of the synthesis of complex natural products. Nature, 588, 83-88 (2020)
3. A. Wołos et al. Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry. Science 2020, 369 (6511).
4. A. Wołos et al. Computer-designed repurposing of chemical wastes into drugs. Nature 604, 668-676 (2022).