AI-Powered Strategies Enable Merck and XtalPi to Unlock New Drug Formulation Possibilities

Merck & Co. and XtalPi Inc., a groundbreaking pharmaceutical technology company, have joined forces to publish a study on how AI and automation can be utilized to speed up drug discovery. By combining computational workflows with wet lab experiments, the research shows how the development of new medicines can be accelerated, enabling effective treatments to be made available to patients faster.

Molecular dynamics simulations offer a unique and cost-effective alternative to traditional methods such as milling and micronization for addressing undesirable crystal morphologies. By providing valuable insights into crystallization experiment designs, this approach can help you optimize your process and get better results.

Merck and XtalPi joined forces to explore the effects of different polymer additives on the crystal habit of metformin HCl, a drug used to treat diabetes. By combining Merck’s experimental capabilities with XtalPi’s morphology prediction platform, they developed a comprehensive screening approach for crystal morphology engineering.

XtalPi’s custom-made force fields accurately predicted the influence of polymer additives on metformin HCl’s crystal habits. Notably, the addition of HPMC led to a transformation from a needle-like to a prismatic morphology, which was experimentally confirmed. This collaboration illustrates the potential of combining computational methods and experimental expertise to optimize drug formulation.

XtalPi’s Chief Scientific Officer, Dr. Peiyu Zhang, is excited to announce a major step forward in the engineering of desirable crystal habits. By combining XtalPi’s molecular dynamics predictions with Merck’s experimental validation, they are creating a ‘dry + wet lab’ method which could revolutionize the production of novel therapeutics worldwide. With the help of industry experts like Merck, Dr. Zhang is confident that this method can continue to be improved.

Dr. Jan Gerit Brandenburg, Head of Digital Chemistry at Merck, is revolutionizing pharmaceutical development through their partnership with XtalPi. By combining computer simulations with their extensive experimental formulation experience in a ‘digital-first’ approach, they are making drug development more efficient and improving patient outcomes.

About Merck

At Merck, we are committed to making a real difference in people’s lives every day. Our more than 64,000 talented employees work together to create life-changing solutions that bring more joy and sustainability to the world.

Whether it’s providing groundbreaking products and services for drug development and manufacturing, discovering innovative ways to treat the most difficult diseases, or powering the intelligence of devices, Merck is there. In 2022, our efforts and dedication resulted in sales of €22.2 billion in 66 countries. Let’s continue to make a difference together.

Merck has been setting the pace for scientific exploration and responsible entrepreneurship since its founding in 1668. Today, this family-owned publicly listed company is proud to hold global rights to the Merck name and brand – with the sole exceptions of the United States and Canada, in which the business sectors of Merck are known as MilliporeSigma (Life Science), EMD Serono (Healthcare) and EMD Electronics (Electronics). This commitment to innovation and progress has helped Merck stay at the forefront of technological and scientific advances for over 350 years.

About XtalPi

XtalPi is revolutionizing the pharmaceutical industry with its quantum physics and AI-powered drug discovery platform. By leveraging a combination of AI, autonomous labs, and expert domain knowledge, the platform enables pharmaceutical companies to accelerate the drug development process and address the needs of patients worldwide. XtalPi is pioneering a new approach to drug R&D that promises to revolutionize the industry and bring hope to many.

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