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In silico prediction of metabolic stability for ester-containing molecules: Machine learning and quantum mechanical methods Journal article
Deng, Shiwei, Wu, Yiyang, Ye, Zhuyifan, Ouyang, Defang. In silico prediction of metabolic stability for ester-containing molecules: Machine learning and quantum mechanical methods[J]. Chemometrics and Intelligent Laboratory Systems, 2025, 257, 105292.
Authors:  Deng, Shiwei;  Wu, Yiyang;  Ye, Zhuyifan;  Ouyang, Defang
Favorite | TC[Scopus]:0  IF:3.7/3.7 | Submit date：2025/01/22
Carboxylic Ester  Machine Learning  Pharmacokinetics  Metabolic Stability  Chemometrics  Quantum Mechanics  
Understanding the self-assembly and molecular structure of mRNA lipid nanoparticles at real size: Insights from the ultra-large-scale simulation Journal article
Wang, Ruifeng, Zhang, Yunsen, Zhong, Hao, Zang, Jieying, Wang, Wei, Cheng, He, Chen, Yongming, Ouyang, Defang. Understanding the self-assembly and molecular structure of mRNA lipid nanoparticles at real size: Insights from the ultra-large-scale simulation[J]. International Journal of Pharmaceutics, 2025, 670, 125114.
Authors:  Wang, Ruifeng;  Zhang, Yunsen;  Zhong, Hao;  Zang, Jieying;  Wang, Wei; et al.
Favorite | TC[WOS]:0 TC[Scopus]:0  IF:5.3/5.6 | Submit date：2025/01/22
Mrna  Lipid Nanoparticle  Real Size  Self-assembly  Coarse Graining  Molecular Dynamic Simulation  
AI-directed formulation strategy design initiates rational drug development Journal article
Wang, Nannan, Dong, Jie, Ouyang, Defang. AI-directed formulation strategy design initiates rational drug development[J]. Journal of Controlled Release, 2025, 378, 619-636.
Authors:  Wang, Nannan;  Dong, Jie;  Ouyang, Defang
Favorite | TC[WOS]:0 TC[Scopus]:0  IF:10.5/10.6 | Submit date：2025/01/22
Formulation Strategy Design  Artificial Intelligence  Rational Drug Development  Poorly Water-soluble Drugs  Positive-unlabeled Learning  Partially Supervised Learning  
Computer-driven formulation development of Ginsenoside Rh2 ternary solid dispersion Journal article
Lu, Tianshu, Wu, Tongchuan, Zhong, Hao, Li, Xue, Zhang, Yunsen, Yue, Hao, Dai, Yulin, Li, Haifeng, Ouyang, Defang. Computer-driven formulation development of Ginsenoside Rh2 ternary solid dispersion[J]. Drug Delivery and Translational Research, 2025, 15(2), 700-716.
Authors:  Lu, Tianshu;  Wu, Tongchuan;  Zhong, Hao;  Li, Xue;  Zhang, Yunsen; et al.
Favorite | TC[WOS]:0 TC[Scopus]:0  IF:5.7/5.5 | Submit date：2024/07/04
(20s)-ginsenoside Rh2  Dissolution Rate  Gelucire 44/14  Molecular Dynamics Simulation  Ternary Solid Dispersion  
Quantitative analysis of excipients to the permeability of BCS class III drugs Journal article
Wang, Shuo, Liu, Dongyang, Ouyang, Defang. Quantitative analysis of excipients to the permeability of BCS class III drugs[J]. International Journal of Pharmaceutics, 2025, 668, 124958.
Authors:  Wang, Shuo;  Liu, Dongyang;  Ouyang, Defang
Favorite | TC[Scopus]:0  IF:5.3/5.6 | Submit date：2025/01/22
Bcs Iii Drugs  Sodium Lauryl Sulfate  Permeability  Quantitative Model  
Artificial intelligence-driven rational design of ionizable lipids for mRNA delivery Journal article
Wang, Wei, Chen, Kepan, Jiang, Ting, Wu, Yiyang, Wu, Zheng, Ying, Hang, Yu, Hang, Lu, Jing, Lin, Jinzhong, Ouyang, Defang. Artificial intelligence-driven rational design of ionizable lipids for mRNA delivery[J]. Nature Communications, 2024, 15(1), 10804.
Authors:  Wang, Wei;  Chen, Kepan;  Jiang, Ting;  Wu, Yiyang;  Wu, Zheng; et al.
Favorite | TC[WOS]:0 TC[Scopus]:0  IF:14.7/16.1 | Submit date：2025/01/13
Profiling patent compounds in lipid nanoparticle formulations of siRNA Journal article
Han, Yunfeng, Wang, Mengyang, Chen, Yu, Ouyang, Defang, Zheng, Ying, Hu, Yuanjia. Profiling patent compounds in lipid nanoparticle formulations of siRNA[J]. Molecular Therapy Nucleic Acids, 2024, 35(4), 102362.
Authors:  Han, Yunfeng;  Wang, Mengyang;  Chen, Yu;  Ouyang, Defang;  Zheng, Ying; et al.
Favorite | TC[WOS]:0 TC[Scopus]:1  IF:6.5/6.7 | Submit date：2024/12/05
FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction Journal article
Wu, Zheng, Wang, Nannan, Ye, Zhuyifan, Xu, Huanle, Chan, Ging, Ouyang, Defang. FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction[J]. Molecular Pharmaceutics, 2024, 22(1), 330-342.
Authors:  Wu, Zheng;  Wang, Nannan;  Ye, Zhuyifan;  Xu, Huanle;  Chan, Ging; et al.
Favorite | TC[WOS]:0 TC[Scopus]:0  IF:4.5/4.6 | Submit date：2024/12/26
Bcs Prediction  Machine Learning  Artificial Intelligence Platform  Preformulation  Solubility  Permeability  
Quantitative Analysis of Physical Stability Mechanisms of Amorphous Solid Dispersions by Molecular Dynamic Simulation Journal article
Zhong, Hao, Lu, Tianshu, Wang, Ruifeng, Ouyang, Defang. Quantitative Analysis of Physical Stability Mechanisms of Amorphous Solid Dispersions by Molecular Dynamic Simulation[J]. AAPS Journal, 2024, 27(1), 9.
Authors:  Zhong, Hao;  Lu, Tianshu;  Wang, Ruifeng;  Ouyang, Defang
Favorite | TC[WOS]:1 TC[Scopus]:0  IF:5.0/4.1 | Submit date：2025/01/22
Amorphous Solid Dispersion  Stability  Molecular Dynamics  Kinetic  Thermodynamic  
Modeling on in vivo disposition and cellular transportation of RNA lipid nanoparticles via quantum mechanics/physiologically-based pharmacokinetic approaches Journal article
Wang, Wei, Deng, Shiwei, Lin, Jinzhong, Ouyang, Defang. Modeling on in vivo disposition and cellular transportation of RNA lipid nanoparticles via quantum mechanics/physiologically-based pharmacokinetic approaches[J]. Acta Pharmaceutica Sinica B, 2024, 14(10), 4591-4607.
Authors:  Wang, Wei;  Deng, Shiwei;  Lin, Jinzhong;  Ouyang, Defang
Favorite | TC[WOS]:1 TC[Scopus]:2  IF:14.7/14.1 | Submit date：2024/09/03
Lipid Nanoparticle  Rna  Ionizable Lipid  In Vivo Transportation  Endosomal Escape  Metabolism  Quantum Mechanics  Physiologically-based Pharmacokinetics