Schrödinger is excited to be participating in INTERPHEX 2024 taking place on April 16th – 18th at the Javits Center in New York City, New York. Join us for a presentation by Shiva Sekharan, Senior Director at Schrödinger, titled “A highly accurate, reliable, and efficient CSP and FEP+ workflow for small molecule drug formulation”.
Speaker: Shiva Sekharan, Senior Director
Date/Time: April 18th | 11:45am
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. The predictive power of our CSP is validated on a large and diverse dataset including 65 molecules with 135 experimentally found polymorphic forms to complement experimental polymorph screening workflows. The physics-based free energy perturbation (FEP+) approach for computing thermodynamic aqueous solubility is assessed across a diverse chemical space spanning several pharmaceutically relevant compounds in the literature. The high accuracy, reliability, and efficiency of our CSP and FEP+ methods with large scale validations position it for routine polymorph screening and solubility prediction in drug substance and drug product development process.