Digital-first experimental approach to optimise drug formulations

Merck and XtalPi Inc. collaborate on an AI-powered technology platform to predict the crystal morphologies of diabetic medication metformin HCl, validated by wet-lab experiments conducted with Merck’s expertise, in a ‘digital-first’ approach to drug development and optimisation.

XtalPi delivers AI-powered pharmaceutical technology platforms to bring drug discovery and development solutions to the global pharmaceutical industry. Their collaboration with Merck utilised their morphology prediction platform, a crystal morphology engineering screening approach, in combination with Merck’s experimental capabilities to examine how different polymer additives affected the crystal habit of diabetic medication metformin HCl. The custom-made force fields brought by XtalPi’s platform successfully predicted the influence of these polymer additives. The predictions were validated by Merck’s wet-lab experiments. 

XtalPi’s Chief Scientific Officer Peiyu Zhang commented that “By integrating XtalPi’s molecular dynamic predictions with Merck’s experimental validation, we have taken a step towards the rational engineering of desirable crystal habits. We hope to continue improving this ‘dry and wet’ lab method with leading industry experts like Merck in the production of novel therapeutics worldwide.” 

Traditionally, undesirable crystal morphologies were investigated with disruptive and expensive lab methods such as milling and micronization. The ability of AI technology to provide molecular dynamics simulations demonstrates how AI-predictive technology platforms can be integrated into the drug development process for drug formulation optimisation and bring enhanced crystallization experiment designs. 

Jan Gerit Brandenburg, Merck’s Head of Digital Chemistry, added: “Our collaboration with XtalPi is transforming pharmaceutical development. By seamlessly incorporating computer simulations with our experimental formulation expertise in a ‘digital-first’ approach, we are boosting [the] drug development processes and positively impacting patients’ lives.” 

Source: Merck and XtalPi Collaboration Optimizes Drug Formulations with AI-Powered Techniques [Accessed April 17, 2023] https://www.prnewswire.com/news-releases/merck--xtalpi-collaboration-optimizes-drug-formulations-with-ai-powered-techniques-301797593.html