A Breakthrough in Predicting Solid-Solid Free Energy Differences in Pharmaceuticals

The performance of pharmaceutical and functional materials relies heavily on their physical properties, such as stability and solubility. These properties are known to be influenced by various factors, including the solid-state form and environmental conditions like temperature and humidity. It is crucial for the pharmaceutical industry to understand and control these properties, as the emergence of more stable forms can lead to the disappearance of less stable polymorphs. This situation could potentially result in the withdrawal of a life-saving medicine from the market.

Challenges in Measuring Free Energy Differences

Quantitatively measuring the free energy differences between crystalline forms poses a significant challenge. Metastable crystal forms are often difficult to prepare in pure form and are prone to converting into more stable forms. Experimental methods for determining these differences accurately have been limited due to a lack of reliable benchmark data. Furthermore, much of the existing experimental data on free energy determinations for molecules of pharmaceutical interest is not publicly available.

To overcome these challenges, experts from academia and industry have collaborated to compile the first-ever reliable experimental benchmark of solid-solid free energy differences for a range of chemically diverse, industrially relevant systems. The results of this groundbreaking work have been published in the prestigious journal, Nature.

Computational Methods for Predicting Free Energy Differences

The experimental benchmark data was then used to predict these free energy differences computationally. The calculations were performed using methods developed by the group of Prof. Alexandre Tkatchenko at the University of Luxembourg and further improved by Dr. Marcus Neumann and his team at Avant-garde Materials Simulation. These computational methods leverage high-performance computing (HPC) and do not rely on any empirical input. Surprisingly, these calculations accurately predicted and explained data from seven different pharmaceutical companies.

The implications of this breakthrough are wide-ranging and hold great promise for the pharmaceutical industry. The ability to computationally model free energies provides a deeper understanding of physical stability risks and allows for better risk mitigation strategies, even for systems that are experimentally challenging to study. This development is just one example of the many potential applications of quantum mechanical calculations in the field.

Prof. Tkatchenko, whose academic group pioneered the computational methods used in this study, expressed his excitement about the rapid adoption of these methods in the pharmaceutical industry. The collaboration between academia and industry has broken the traditional barriers between research and industrial innovation, enabling the development of computational tools that can reliably predict the energetics of drug crystal forms.

Dr. Marcus Neumann, founder and CEO of Avant-garde Materials Simulation, attributed their success to the collaboration with visionary customers who have created an industrial working environment with an academic touch. The company’s core values, including honesty, integrity, perseverance, team-spirit, and genuine care for people and the environment, have fostered a creative atmosphere that promotes innovation.

Prof. Jens Kreisel, Rector of the University of Luxembourg, emphasized the significance of building strong links between fundamental science, high-performance computing, and major industry players. This collaboration has the potential to make a lasting impact on the future of healthcare.

The breakthrough in predicting solid-solid free energy differences for pharmaceuticals represents a significant advancement in the field. The compilation of a reliable experimental benchmark and the development of computational methods have opened doors for better understanding and control of crucial physical properties in pharmaceutical and functional materials. The potential applications of these methods extend beyond the pharmaceutical industry, offering new opportunities for innovation and scientific advancements.


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