Development and prospects of predicting drug polymorphs technology

VernacularTitle:药物分子多晶型预测技术发展与展望
Author: Mei GUO ; Wen-xing DING ; Bo PENG ; Jin-feng LIU ; Yi-fei SU ; Bin ZHU ; Guo-bin REN
Publication Type:Research Article
Keywords: medicine polymorphs; crystal structure prediction; machine learning; computational chemistry
From: Acta Pharmaceutica Sinica 2024;59(1):76-83
CountryChina
Language:Chinese
Abstract: Most chemical medicines have polymorphs. The difference of medicine polymorphs in physicochemical properties directly affects the stability, efficacy, and safety of solid medicine products. Polymorphs is incomparably important to pharmaceutical chemistry, manufacturing, and control. Meantime polymorphs is a key factor for the quality of high-end drug and formulations. Polymorph prediction technology can effectively guide screening of trial experiments, and reduce the risk of missing stable crystal form in the traditional experiment. Polymorph prediction technology was firstly based on theoretical calculations such as quantum mechanics and computational chemistry, and then was developed by the key technology of machine learning using the artificial intelligence. Nowadays, the popular trend is to combine the advantages of theoretical calculation and machine learning to jointly predict crystal structure. Recently, predicting medicine polymorphs has still been a challenging problem. It is expected to learn from and integrate existing technologies to predict medicine polymorphs more accurately and efficiently.