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Current Computer-Aided Drug Design|January 23, 2026
Integrated Network Pharmacology, LC-MS/MS, and Experimental Validation of Fangji-astragalus in HyperlipidemiaWangqin Wu, Mi Zhang, Chunlei FanCurrent Computer-Aided Drug Design|January 28, 2026
Study on the Mechanism of Ku Diding in the Treatment of Diabetes based on Network Pharmacology, Molecular Docking Technology, and Molecular DynamicsQingyun Chi, Tao Zheng, Bin YangCurrent Computer-Aided Drug Design|January 26, 2026
Potential Inhibitors of Mycobacterium abscessus VapC5 Protein: A Molecular Dynamics Simulation StudyMaira Bibi, Shaoyuan Zeng, Muhammad Tahir Khan, et al.Current Computer-Aided Drug Design|January 8, 2025
Targeting PD-1 in Squamous Cell Carcinoma: Flavonoid-based Therapeutics Unveiled through in silico and in vitro ApproachesNeha Sharma, Rupa Mazumder, Pallavi Rai, et al.Current Computer-Aided Drug Design|January 5, 2024
Network Pharmacology and Bioinformatics Analyses Identify the Core Genes and Pyroptosis-Related Mechanisms of Nardostachys Chinensis for Atrial FibrillationWeiqi Xue, Yuan Luo, Weifeng He, et al.Current Computer-Aided Drug Design|February 7, 2024
Status and Prospects of Research on Deep Learning-based De Novo Generation of Drug MoleculesHuanghao Shi, Zhichao Wang, Litao Zhou, et al.Current Computer-Aided Drug Design|February 4, 2024
Insights to Design New Drugs against Human African Trypanosomiasis Targeting Rhodesain using Covalent Docking, Molecular Dynamics Simulations, and MM-PBSA CalculationsIgor José Dos Santos Nascimento, Mirelly Barbosa Santos, Washley Phyama De Jesus Marinho, et al.Current Computer-Aided Drug Design|February 4, 2024
Astragaloside IV Overcomes Anlotinib Resistance in Non-small Cell Lung Cancer through miR-181a-3p/UPR-ERAD AxisLihuai Wang, Tonglin Sun, Xiao Yang, et al.Current Computer-Aided Drug Design|January 17, 2024
Identification of Novel Marine Bioactive Compound as Potential Multiple Inhibitors in Triple-negative Breast Cancer - An in silico ApproachHema Priya Manivannan, Vishnu Priya Veeraraghavan, Arul Prakash FrancisCurrent Computer-Aided Drug Design|January 29, 2024
Designing Drug Delivery Vehicles based on N-(2-Hydroxypropyl) MethacrylamideRamakrishna Prasad Are, Anju R BabuPageof 82