"Unveiling Crystal Form Stability in Real-World Scenarios"

Researchers have developed a computational method, TRHu(ST) 23, for predicting the stability of crystal forms of pharmaceutical compounds under real-world conditions. The method combines various affordable calculations to correct for the limitations of each other and includes temperature- and relative-humidity-dependent free-energy calculations. The accuracy of the predictions was assessed using a comprehensive benchmark dataset, and the method was applied to two pharmaceutical case studies. The results demonstrate the ability to predict phase transitions and stability relationships between crystal forms as a function of temperature and relative humidity, bridging the gap between in silico crystal form selection and practical applications.