Abstract:

Efficient pharmaceutical synthesis is key to a successful and cost-effective drug development strategy. This webinar will take an in-depth look at how computational modeling is transforming pharmaceutical synthesis. We will showcase Schrödinger’s Materials Science platform and its role in studying degradation, reactivity, and catalysis relevant to small molecule active pharmaceutical ingredients. We will examine automated solutions for predicting bond dissociation energies and decomposition products, as well as tools for elucidating reaction mechanisms. The talk will also introduce Schrödinger’s solution for direct, computational homogeneous catalyst design. These powerful yet accessible tools are shaping the future of drug development for both computational and experimental scientists.

Webinar Highlights:

• Introduction to Schrödinger’s Materials Science platform and its application in pharmaceutical synthesis
• Overview of Schrödinger’s quantum mechanical engine (Jaguar) and its basic functionality
• Examples of Nanoreactor and bond dissociation energy calculations for studying active pharmaceutical ingredient (API) degradation
• Examples of AutoTS and AutoReactionWorkflow for reaction mechanism elucidation