Abstract:

A key to the viability of the newest generation of active pharmaceutical ingredient (API) candidates, which trend towards higher lipophilicity and lower water solubility, are the formulations engineered for their delivery. Although heuristics exist which help to identify effective delivery methods and choice of accompanying excipients, the novelty of each new drug frequently comes with unexpected formulation challenges. In this talk, we will highlight how molecular models can aid our ability to anticipate these challenges prior to candidate selection as well as to quickly understand issues that arise in later stages of development. We will discuss how these solutions can be executed by modelers or experimentalists alike in using the Schrödinger Materials Science platform.

Webinar Highlights:

• Prediction of solubility enhancement via organic cosolvents, using free energy perturbation (FEP+)
• Investigation of API dispersion in excipient and release in the gastrointestinal tract using all-atom and coarse-grained molecular dynamics simulations (MS CG and Desmond)
• Introduction to Schrödinger’s Materials Science platform for drug formulation modelers and experimentalists