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Development and prospects of predicting drug polymorphs technology
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Mei GUO, Wen-xing DING, Bo PENG, Jin-feng LIU, Yi-fei SU, Bin ZHU*, Guo-bin REN*
Acta Pharmaceutica Sinica | 2024, 59(1) : 76 - 83
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Acta Pharmaceutica Sinica | 2024, 59(1): 76-83
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Development and prospects of predicting drug polymorphs technology
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Mei GUO, Wen-xing DING, Bo PENG, Jin-feng LIU, Yi-fei SU, Bin ZHU*, Guo-bin REN*
Affiliations
  • State Key Laboratory of Bioreactor Engineering, Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, Shanghai Key Laboratory of New Drug Design, Engineering Research Centre of Pharmaceutical Process Chemistry, Laboratory of Pharmaceutical Crystal Engineering & Technology, East China University of Science and Technology, Shanghai 200237, China
Published: 2024-01-12 doi: 10.16438/j.0513-4870.2023-0450
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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.

medicine polymorphs  /  crystal structure prediction  /  machine learning  /  computational chemistry
Mei GUO, Wen-xing DING, Bo PENG, Jin-feng LIU, Yi-fei SU, Bin ZHU, Guo-bin REN. Development and prospects of predicting drug polymorphs technology[J]. Acta Pharmaceutica Sinica, 2024 , 59 (1) : 76 -83 . DOI: 10.16438/j.0513-4870.2023-0450
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doi: 10.16438/j.0513-4870.2023-0450
  • Receive Date：2023-04-11
  • Online Date：2025-11-28
  • Published：2024-01-12
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  • Received：2023-04-11
  • Revised：2023-06-17
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    State Key Laboratory of Bioreactor Engineering, Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, Shanghai Key Laboratory of New Drug Design, Engineering Research Centre of Pharmaceutical Process Chemistry, Laboratory of Pharmaceutical Crystal Engineering & Technology, East China University of Science and Technology, Shanghai 200237, China
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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