Chemical synthesis and data science are two fields that operate in synergy. Molecules and the routes to synthesize them are easily represented as graphs while automated chemical synthesis strategies allow more and more synthesis data to be captured, for instance to feed machine learning algorithms

This talk will detail our work in this area focused on a new class of amine-acid cross-coupling reactions, and the computer-assisted synthesis of drugs and natural products. We have been exploring the breadth of all reactions that could exist, navigating combinatorial explosions of virtual and plausible reaction methods, routes to complex molecules, and the interconnectedness of reaction conditions, transformations, and biological functions.

Our agnostic view of reactions and their mechanisms has recently extended to diseases, with a focus on One Health. We aspire to produce medicines and treatments for health challenges in endangered species. We call this new area conservation chemistry, and examples from the frontlines of this field and lab-based research will be shared.