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Development of in silico methodology for siRNA lipid nanoparticle formulations Journal article
Chemical Engineering Journal, 2022,Volume: 442
Authors:  Gao, Haoshi;  Kan, Stanislav;  Ye, Zhuyifan;  Feng, Yuchen;  Jin, Lei;  Zhang, Xudong;  Deng, Jiayin;  Chan, Ging;  Hu, Yuanjia;  Wang, Yongjun;  Cao, Dongsheng;  Ji, Yuanhui;  Liang, Mingtao;  Li, Haifeng;  Ouyang, Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2022/05/13
Cationic Lipids  Knockdown Efficiency  Lipid Nanoparticle  Machine Learning  Molecular Dynamic Simulation  Sirna  
In silico formulation prediction of drug/cyclodextrin/polymer ternary complexes by machine learning and molecular modeling techniques Journal article
Carbohydrate Polymers, 2022,Volume: 275
Authors:  Li, Junjun;  Gao, Hanlu;  Ye, Zhuyifan;  Deng, Jiayin;  Ouyang, Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2022/02/21
Machine Learning  Molecular Modeling  Random Forest  Solubility Prediction  Ternary Cyclodextrin Complexes  
Prediction of lipid nanoparticles for mRNA vaccines by the machine learning algorithm Journal article
Acta Pharmaceutica Sinica B, 2022
Authors:  Wang, Wei;  Feng, Shuo;  Ye, Zhuyifan;  Gao, Hanlu;  Lin, Jinzhong;  Ouyang, Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:1 | Submit date:2022/05/17
Formulation prediction  Ionizable lipid  LightGBM  Lipid nanoparticle  Machine learning  Molecular modeling  mRNA  Vaccine  
Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms Journal article
Journal of Cheminformatics, 2021,Volume: 13,Issue: 1
Authors:  Ye, Zhuyifan;  Ouyang, Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:0 | Submit date:2022/01/14
Deep Learning  Lightgbm  Machine Learning  Organic Solvents  Qspr  Solubility Prediction  
Computational pharmaceutics - A new paradigm of drug delivery Journal article
Journal of Controlled Release, 2021,Volume: 338,Page: 119-136
Authors:  Wang, Wei;  Ye, Zhuyifan;  Gao, Hanlu;  Ouyang, Defang
Favorite |  | TC[WOS]:11 TC[Scopus]:15 | Submit date:2021/12/08
Artificial Intelligence  Computational Pharmaceutics  Machine Learning  Mathematical Modeling  Molecular Modeling  Pbpk Modeling  Process Simulation  
Interpretable machine learning methods for in vitro pharmaceutical formulation development Journal article
Food Frontiers, 2021,Volume: 2,Issue: 2,Page: 195-207
Authors:  Ye, Zhuyifan;  Yang, Wenmian;  Yang, Yilong;  Ouyang, Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:2 | Submit date:2022/05/13
deep neural networks  formulation design  interpretable machine learning methods  the attention mechanism  
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]:12 TC[Scopus]:15 | 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]:17 TC[Scopus]:22 | 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]:13 TC[Scopus]:13 | 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]:30 TC[Scopus]:38 | Submit date:2021/03/02
Binding Free Energy  Cyclodextrin  Deep Learning  Ketoprofen  Lightgbm  Machine Learning  Molecular Modeling  Random Forest