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An integrated computational methodology with data-driven machine learning, molecular modeling and PBPK modeling to accelerate solid dispersion formulation design Journal article
European Journal of Pharmaceutics and Biopharmaceutics, 2021,Volume: 158,Page: 336-346
Authors:  Gao,Hanlu;  Wang,Wei;  Dong,Jie;  Ye,Zhuyifan;  Ouyang,Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2021/03/02
Dissolution profile  Machine learning  molecular dynamics (MD) simulations  Pharmacokinetic modeling  Solid dispersion  
Can machine learning predict drug nanocrystals? Journal article
Journal of Controlled Release, 2020,Volume: 322,Page: 274-285
Authors:  He,Yuan;  Ye,Zhuyifan;  Liu,Xinyang;  Wei,Zhengjie;  Qiu,Fen;  Li,Hai Feng;  Zheng,Ying;  Ouyang,Defang
Favorite |  | TC[WOS]:2 TC[Scopus]:3 | Submit date:2021/03/01
Machine learning  Nanocrystals  Particle size  Polydispersity index (PDI)  Prediction  
Predicting drug/phospholipid complexation by the lightGBM method Journal article
Chemical Physics Letters, 2020,Volume: 747
Authors:  Gao,Haoshi;  Ye,Zhuyifan;  Dong,Jie;  Gao,Hanlu;  Yu,Hua;  Li,Haifeng;  Ouyang,Defang
Favorite |  | TC[WOS]:2 TC[Scopus]:2 | Submit date:2021/03/02
Predicting complexation performance between cyclodextrins and guest molecules by integrated machine learning and molecular modeling techniques Journal article
Acta Pharmaceutica Sinica B, 2019,Volume: 9,Issue: 6,Page: 1241-1252
Authors:  Zhao,Qianqian;  Ye,Zhuyifan;  Su,Yan;  Ouyang,Defang
Favorite |  | TC[WOS]:12 TC[Scopus]:15 | Submit date:2021/03/02
Binding free energy  Cyclodextrin  Deep learning  Ketoprofen  LightGBM  Machine learning  Molecular modeling  Random forest  
Predicting physical stability of solid dispersions by machine learning techniques Journal article
Journal of Controlled Release, 2019,Volume: 311-312,Page: 16-25
Authors:  Han,Run;  Xiong,Hui;  Ye,Zhuyifan;  Yang,Yilong;  Huang,Tianhe;  Jing,Qiufang;  Lu,Jiahong;  Pan,Hao;  Ren,Fuzheng;  Ouyang,Defang
Favorite |  | TC[WOS]:22 TC[Scopus]:22 | Submit date:2021/03/02
Machine learning  Molecular modeling  Physical stability  Solid dispersion