Spring Pharmaceutical Synchrotron X-ray Powder Diffraction Workshop
Date & Time - May 12th-13th, 2025
Location - Lemont, Illinois
Schrödinger is excited to be participating in the Spring Pharmaceutical Synchrotron X-Ray Powder Diffraction workshop taking place on May 12th – 13th in Lemont, Illinois. Join us for a presentation by Shiva Sekharan, Senior Director at Schrödinger, titled “Crystal Structure Prediction and Modeling of Pair Distribution Functions: Synergy with Synchrotron XRPD Data.”
2:30 PM Crystal Structure Prediction and Modeling of Pair Distribution Functions: Synergy with Synchrotron XRPD Data
Speaker:
Shiva Sekharan, Senior Director, Schrödinger
Abstract:
Early assessment of crystal polymorphism and thermodynamic solubility continues to be elusive for drug discovery and development despite its critical importance, especially for the ever-increasing fraction of poorly soluble drug candidates. We have developed a crystal structure prediction (CSP) method that combines a novel systematic crystal packing search algorithm and a hierarchical energy ranking protocol to predict crystal polymorphs. This is complemented by a free energy perturbation (FEP+) approach for computing thermodynamic aqueous solubility. The high accuracy, reliability, and efficiency of our CSP and FEP+ methods with large scale validations is designed to support polymorph screening and solubility prediction in drug substance and drug product development processes. Schrödinger’s modelling capabilities can support the understanding of the local structure of poorly crystalline or amorphous compounds by providing a starting model for pair distribution function (PDF) refinements and contributing to the interpretation of the local structure.