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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  
Development of a Highly Water-Soluble Lycopene Cyclodextrin Ternary Formulation by the Integrated Experimental and Modeling Techniques Journal article
AAPS PharmSciTech, 2021,Volume: 22,Issue: 1
Authors:  Ma,Yan;  Zhong,Liuting;  Peng,Zhuo;  Liu,Xinyang;  Ouyang,Defang;  Guan,Shixia
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bioavailability  hot-melt extrusion  lycopene  molecular dynamics simulation  ternary formulation  
Food bioactive small molecule databases: Deep boosting for the study of food molecular behaviors Journal article
Innovative Food Science and Emerging Technologies, 2020,Volume: 66
Authors:  Yang,Zheng Fei;  Xiao,Ran;  Luo,Fei Jun;  Lin,Qin Lu;  Ouyang,Defang;  Dong,Jie;  Zeng,Wen Bin
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Bioactive data  Food  Food compound  Food database  Small molecule  
Characterization of thrombin/factor Xa inhibitors in Rhizoma Chuanxiong through UPLC-MS-based multivariate statistical analysis Journal article
Chinese Medicine (United Kingdom), 2020,Volume: 15,Issue: 1
Authors:  Yang,Yi Yao;  Wu,Zhao Yu;  Xia,Fang Bo;  Zhang,Hao;  Wang,Xu;  Gao,Jian Li;  Yang,Feng Qing;  Wan,Jian Bo
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Chuanxiong  Enzyme inhibitor  Factor Xa  Molecular docking  Multivariate statistical analysis  Thrombin  
Subtype-specific cardiomyocytes for precision medicine: Where are we now? Journal article
Stem Cells, 2020,Volume: 38,Issue: 7,Page: 822-833
Authors:  Zhao,Ming Tao;  Shao,Ning Yi;  Garg,Vidu
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Atrial Cardiomyocytes  Human Pluripotent Stem Cells  Nodal Cardiomyocytes  Subtype-specific Cardiomyocytes  Ventricular Cardiomyocytes  
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
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Experimental characterization and molecular dynamic simulation of ketoprofen-cyclodextrin complexes Journal article
CHEMICAL PHYSICS LETTERS, 2019,Volume: 736
Authors:  Qianqian Zhao;  Haoshi Gao;  Yan Su;  Tianhe Huang;  Jiahong Lu;  Hua Yu;  Defang Ouyang
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Ketoprofen  Cyclodextrin Complexation  Molecular Dynamic Simulation  Molecular Mechanism  Binary System  
Investigation of molecular aggregation mechanism of glipizide/cyclodextrin complexation by combined experimental and molecular modeling approaches Journal article
Asian Journal of Pharmaceutical Sciences, 2019,Volume: 14,Issue: 6,Page: 609-620
Authors:  Huang,Tianhe;  Zhao,Qianqian;  Su,Yan;  Ouyang,Defang
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Aggregation  Cyclodextrin  Glipizide  Molecular mechanism  Molecular modeling  
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
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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]:24 TC[Scopus]:23 | Submit date:2021/03/02
Machine learning  Molecular modeling  Physical stability  Solid dispersion