Digital Chemistry in Action: Insights on Controlling Polymorphism at EMD

Digital chemistry has the potential to significantly accelerate discovery and formulation in our industry. This talk will delve into our crystal structure prediction endeavors, from pharmaceutical formulation to OLED material production. Using a blend of cheminformatics and advanced computational techniques like dispersion-corrected DFT, we efficiently identify polymorphs and solvate forms. While speed often trumps precision in industrial settings, understanding and conveying prediction errors remains paramount. With substantial value generated in the past years and significant integration of digital insights into our workflows, our experiences provide a unique academic-industrial interface worth exploring