German pharmaceutical giant Merck (NYSE: MRK) and China-based drug discovery solutions specialist XtalPi have published a study demonstrating the application of molecular dynamics (MD) simulations to guide small-molecule crystallization experiments. This innovative approach aims to achieve crystal shapes that facilitate crystallography data collection throughout the drug development process.
Case Study: Predicting Crystal Morphology of Metformin HCl
In their case study, the partners utilized XtalPi’s MD models to predict the influence of polymer additives on the morphology of metformin HCl crystals. This research represents a significant advancement in the field of rational crystal design, which is essential for speeding up the elucidation of the atomic structure of drug candidates.
Implications for Drug Development
The collaboration between Merck and XtalPi highlights the potential of integrating advanced computational techniques into the drug development process. By optimizing crystallization through MD simulations, the partners aim to enhance the efficiency and effectiveness of crystallography, ultimately contributing to the development of new therapeutic agents.-Fineline Info & Tech
