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  2. 上海药物研究所
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Prediction of Solvate Based on Graph Attention Network

文献类型：期刊论文

作者Sun, Shihui4,5,6; Wang, Jian-Rong4,5; Tang, Lei3,4,5; Fan, Zhehuan3,4,5; Li, Xutong3,4,5; Huang, Zifu3,4,5; Han, Weizhong3,4,5; Wang, Qinggong4,5,6; Yu, Jie1,2; Xie, Zhiyin3,4,5
刊名CRYSTAL GROWTH & DESIGN
出版日期2025-01-07
卷号25期号:2页码:297-308
ISSN号1528-7483
DOI10.1021/acs.cgd.4c01327
英文摘要In pharmaceutical development, the crystallization process is crucial for isolating and purifying Active Pharmaceutical Ingredients (APIs) using solvents. However, residual solvents left after drying can form solvates, altering crystal properties and potentially affecting drug quality. We developed a graph neural network model based on attention mechanisms to predict solvates. The results show that our model achieves SOTA results compared to the baseline model on most metrics for predicting solvates by capturing molecular interactions and key features. We have also set up a relevant website for the convenience of users: https://sanet.simm.ac.cn/. In order to better verify the performance of the model, we used SANet to predict the formation probability of NFD solvates in 24 solvents. We discovered a novel solvate and characterized its physicochemical properties.
WOS关键词CRYSTALLIZATION ; POLYMORPHS ; NIFEDIPINE ; SOLVENTS
资助项目National Natural Science Foundation of China[82130108] ; National Natural Science Foundation of China[82204278] ; Fund of State Key Laboratory of Drug Research ; Shanghai Institute of Materia Medica ; Chinese Academy of Sciences[SIMM0120232001] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB0850000] ; Shanghai Sailing Program[22YF1460800]
WOS研究方向Chemistry ; Crystallography ; Materials Science
语种英语
WOS记录号WOS:001391326900001
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/315594]  
专题新药研究国家重点实验室
通讯作者Wang, Dingyan; Mei, Xuefeng; Luo, Xiaomin
作者单位1.Shanghai Tech Univ, Sch Informat Sci & Technol, Shanghai 201210, Peoples R China
2.Lingang Lab, Shanghai 200031, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Shanghai Inst Materia Med, Drug Discovery & Design Ctr, Pharmaceut Analyt & Solid State Chem Res Ctr, Shanghai 201203, Peoples R China
5.Chinese Acad Sci, Shanghai Inst Materia Med, State Key Lab Drug Res, Pharmaceut Analyt & Solid State Chem Res Ctr, Shanghai 201203, Peoples R China
6.Nanjing Univ Chinese Med, Sch Chinese Materia Med, Nanjing 210023, Peoples R China
推荐引用方式
GB/T 7714		 Sun, Shihui,Wang, Jian-Rong,Tang, Lei,et al. Prediction of Solvate Based on Graph Attention Network[J]. CRYSTAL GROWTH & DESIGN,2025,25(2):297-308.
APA Sun, Shihui.,Wang, Jian-Rong.,Tang, Lei.,Fan, Zhehuan.,Li, Xutong.,...&Luo, Xiaomin.(2025).Prediction of Solvate Based on Graph Attention Network.CRYSTAL GROWTH & DESIGN,25(2),297-308.
MLA Sun, Shihui,et al."Prediction of Solvate Based on Graph Attention Network".CRYSTAL GROWTH & DESIGN 25.2(2025):297-308.

入库方式： OAI收割

来源：上海药物研究所

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