Speaker:

Sudharsan Pandiyan, Principal Scientist II, Schrödinger

Abstract:

Late-stage pharmaceutical formulation failures can be catastrophic with respect to both time and budget. For example, poor solubility, unexpected polymorphism, or nitrosamine impurities have been shown to plague many otherwise highly promising small molecule drugs. Early molecular-level assessment of chemical stability, reactivity, degradation pathways, impurity profiles, solubility, excipient compatibility, and polymorphism is essential for mitigating these risks. Gaining atomistic insights in silico enables informed decision-making, reduces late-stage failure probability, and accelerates development while lowering costs. Schrödinger’s Materials Science platform enables a predict-first methodology, empowering researchers to identify and mitigate formulation challenges before they become consequential problems. Computational analysis minimizes trial-and-error approaches and reduces dependency on costly physical screening. In this webinar, we will highlight case studies demonstrating Schrödinger Materials Science applications for a variety of small molecule drug formulation challenges, including nitrosamine impurity profiling for proactive regulatory risk mitigation, excipient/polymer screening for ASDs with virtual compatibility assessment, and API solubility prediction for early bioavailability optimization. These applications transform pharmaceutical development from reactive, high-risk processes to proactive, data-driven approaches.