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Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base

文献类型：期刊论文

作者Wang, Dingyan1,2; Yang, Zeen1,3; Zhu, Bingqing3; Mei, Xuefeng1,3; Luo, Xiaomin1,2
刊名CRYSTAL GROWTH & DESIGN
出版日期2020-10-07
卷号20期号:10页码:6610-6621
ISSN号1528-7483
DOI10.1021/acs.cgd.0c00767
通讯作者Mei, Xuefeng(xuefengmei@simm.ac.cn) ; Luo, Xiaomin(xmluo@simm.ac.cn)
英文摘要A machine-learning model trained on the whole Cambridge Structural Database was developed to assist high-throughput cocrystal screening. With only 2D structures taken as inputs, the probability of cocrystal formation is returned for two given molecules. All of the cocrystal records in the CSD were used as positive samples, while negative samples were constructed by randomly combining different molecules into chemical pairs. Our model showed a prediction ability comparable with that of a widely used ab initio method in a head-to-head comparison test. Both experimental and virtual cocrystal screening against captopril were conducted at the same time to further validate the model. Two cocrystals of captopril with L-proline and sarcosine were obtained and characterized by PXRD, DSC, and FT-IR. These two coformers were also successfully predicted by our model. These results suggest that the tool we developed can be used to effectively guide coformer selection in the discovery of new cocrystals.
WOS关键词PHARMACEUTICAL COCRYSTALS ; ACIDS ; LIGAND ; CRYSTALLOGRAPHY ; NMR ; 1D
资助项目National Science & Technology Major Project Key New Drug Creation and Manufacturing Program of China[2018ZX09711002-001-003]
WOS研究方向Chemistry ; Crystallography ; Materials Science
语种英语
WOS记录号WOS:000580511100037
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/292514]  
专题新药研究国家重点实验室
通讯作者Mei, Xuefeng; Luo, Xiaomin
作者单位1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China
3.Chinese Acad Sci, Pharmaceut Analyt & Solid State Chem Res Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Dingyan,Yang, Zeen,Zhu, Bingqing,et al. Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base[J]. CRYSTAL GROWTH & DESIGN,2020,20(10):6610-6621.
APA Wang, Dingyan,Yang, Zeen,Zhu, Bingqing,Mei, Xuefeng,&Luo, Xiaomin.(2020).Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base.CRYSTAL GROWTH & DESIGN,20(10),6610-6621.
MLA Wang, Dingyan,et al."Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base".CRYSTAL GROWTH & DESIGN 20.10(2020):6610-6621.

入库方式： OAI收割

来源：上海药物研究所

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