Event

Synthesis of newly designed molecules continues to be a serious rate limiting step in drug discovery. Accelerating this RTS means investing only in synthetic sequences that are more likely to work. Structural diversifications, different substitution patterns, unique heterocyclic systems and arrays of functionalities etc. can lead to unexpected reactivities. Retrospective analyses of our collection of interesting observations with quantum mechanics provided tremendous insight on why certain substrates and reactions behaved differently. Incorporation of such calculations in prospective synthetic analyses has become routine in our department. Integrating Quantum Mechanics with Machine Learning in organic chemistry is developing quickly and is a formidable combination for synthetic planning and execution.