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Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation Journal article
Asian Journal of Pharmaceutical Sciences, 2021,Volume: 16,Issue: 4,Page: 494-507
Authors:  Gao, Haoshi;  Su, Yan;  Wang, Wei;  Xiong, Wei;  Sun, Xiyang;  Ji, Yuanhui;  Yu, Hua;  Li, Haifeng;  Ouyang, Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:3 | Submit date:2021/10/02
Andrographolide  Cyclodextrins  Integrated Computer-aided Formulation Design  Machine Learning  Molecular Dynamic Simulation  Physiologically Based Absorption Modeling  
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]:6 TC[Scopus]:8 | Submit date:2021/03/02
Dissolution Profile  Machine Learning  Molecular Dynamics (Md) Simulations  Pharmacokinetic Modeling  Solid Dispersion  
Integrated in silico formulation design of self-emulsifying drug delivery systems Journal article
Acta Pharmaceutica Sinica B, 2021
Authors:  Gao, Haoshi;  Jia, Haoyue;  Dong, Jie;  Yang, Xinggang;  Li, Haifeng;  Ouyang, Defang
Favorite |  | TC[WOS]:0 TC[Scopus]:2 | Submit date:2021/10/02
Central composite design  Meloxicam  Molecular dynamic simulation  Random forest  Self-emulsifying drug delivery system  
Functionalization enhancement interfacial bonding strength between graphene sheets and calcium silicate hydrate: Insights from molecular dynamics simulation Journal article
Construction and Building Materials, 2020,Volume: 261
Authors:  Wang, Pan;  Qiao, Gang;  Hou, Dongshuai;  Jin, Zuquan;  Wang, Muhan;  Zhang, Jinrui;  Sun, Guoxing
Favorite |  | TC[WOS]:4 TC[Scopus]:6 | Submit date:2021/09/17
Calcium Silicate Hydrate  Functionalized Graphene Sheets  Interfacial Bonding Properties  Molecular Dynamics Simulation  
Combining Ramachandran plot and molecular dynamics simulation for structural-based variant classification: Using TP53 variants as model Journal article
Computational and Structural Biotechnology Journal, 2020,Volume: 18,Page: 4033-4039
Authors:  Tam,Benjamin;  Sinha,Siddharth;  Wang,San Ming
Favorite |  | TC[WOS]:2 TC[Scopus]:3 | Submit date:2021/03/02
Molecular Dynamic Simulation  Pathogenic  Protein structure  Ramachandran plot  TP53  Variant of Uncertain Significance  
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
Favorite |  | TC[WOS]:8 TC[Scopus]:7 | Submit date:2019/12/04
Ketoprofen  Cyclodextrin Complexation  Molecular Dynamic Simulation  Molecular Mechanism  Binary System  
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]:27 TC[Scopus]:32 | Submit date:2021/03/02
Binding Free Energy  Cyclodextrin  Deep Learning  Ketoprofen  Lightgbm  Machine Learning  Molecular Modeling  Random Forest  
A lung sound category recognition method based on wavelet decomposition and BP neural network Journal article
International Journal of Biological Sciences, 2019,Volume: 15,Issue: 1,Page: 195-207
Authors:  Shi Y.;  Li Y.;  Cai M.;  Zhang X.D.
Adobe PDF | Favorite |  | TC[WOS]:13 TC[Scopus]:20 | Submit date:2021/03/03
Bp Neural Network  Category Recognition  Linear Discriminant Analysis  Lung Sound  Wavelet De-noising  
Computer-Aided Formulation Design for a Highly Soluble Lutein-Cyclodextrin Multiple-Component Delivery System Journal article
MOLECULAR PHARMACEUTICS, 2018,Volume: 15,Issue: 4,Page: 1664-1673
Authors:  Zhao, Qianqian;  Miriyala, Nikhila;  Su, Yan;  Chen, Weijie;  Gao, Xuejiao;  Shao, Ling;  Yan, Ru;  Li, Haifeng;  Yao, Xiaojun;  Cao, Dongsheng;  Wang, Yitao;  Ouyang, Defang
View | Adobe PDF | Favorite |  | TC[WOS]:23 TC[Scopus]:26 | Submit date:2018/10/30
Lutein  Cyclodextrin  Multiple-component System  Molecular Dynamics Simulation  Bioavailability  Computer-aided Formulation Design  
Drug-loaded pH-responsive polymeric micelles: Simulations and experiments of micelle formation, drug loading and drug release Journal article
COLLOIDS AND SURFACES B-BIOINTERFACES, 2017,Volume: 158,Page: 709-716
Authors:  Li, Qiu;  Yao, Weishang;  Yu, Xiang;  Zhang, Baolei;  Dong, Junxing;  Jin, Yiguang
Favorite |  | TC[WOS]:21 TC[Scopus]:20 | Submit date:2018/10/30
Block copolymer  Computer simulation  pH-responsive  Polymeric micelles  Paclitaxel  Molecular dynamics  Coarse grain  Dissipative particle dynamics