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Current Computer-Aided Drug Design|October 16, 2024
Exploring the Mechanism of Centipeda minima in Treating Nasopharyngeal Carcinoma Based on Network PharmacologyCan Huang, Xiaolin Liu, Weimo Wang, et al.Current Computer-Aided Drug Design|May 21, 2026
Integrating Network Pharmacology and Molecular Docking to Decipher the Anti-fibrotic Role of Fuzheng Xiezhuo Decoction via NLRP3/TNF-α/IL-6 Pathway in Renal FibrosisZhiying Teng, Zeyu Zhang, Zhiqing Wang, et al.Current Computer-Aided Drug Design|May 19, 2026
Luteolin as a Multitarget Agent against Colorectal Cancer Explored Through Integrative Network Pharmacology, Molecular Docking, and Dynamics SimulationsFernando Martínez-Esquivias, Edar O Pech-Santiago, Juan Manuel Guzmán-Flores, et al.Current Computer-Aided Drug Design|May 15, 2026
MTK5R6E: A Novel Natural Inhibitor of P-loop Residues of Thymidylate Monophosphate Kinase from Mycobacterium tuberculosisMuhammad Salam, Shaoyuan Zeng, Muhammad Junaid, et al.Current Computer-Aided Drug Design|March 13, 2026
Mechanistic Study of Traditional Chinese Medicine Compound Containing Ginseng Radix et Rhizoma in the Treatment of Colorectal CancerWei Yue, Liwen Zhang, Jiazhi Xu, et al.Current Computer-Aided Drug Design|June 2, 2026
Molecular Docking, Molecular Dynamics Simulation, DFT, and ADMET Prediction of 3-Carbonyl-3-Hydroxyl-Isoindolin-1-ones, Revealing Potential Inhibitors of MAO-BKunal Madaan, Ram SinghCurrent Computer-Aided Drug Design|June 27, 2023
A Rationalized Approach to Design and Discover Novel Non-steroidal Derivatives through Computational Aid for the Treatment of Prostate CancerShubham Kumar, Pinky Arora, Pankaj Wadhwa, et al.Current Computer-Aided Drug Design|July 14, 2023
Graph-DTI: A New Model for Drug-target Interaction Prediction Based on Heterogenous Network Graph EmbeddingXiaohan Qu, Guoxia Du, Jing Hu, et al.Current Computer-Aided Drug Design|June 21, 2023
Exploring the Potential Molecular Mechanism of the Shugan Jieyu Capsule in the Treatment of Depression through Network Pharmacology, Molecular Docking, and Molecular Dynamics SimulationZhiyao Liu, Hailiang Huang, Ying Yu, et al.Current Computer-Aided Drug Design|August 24, 2026
Fuzzy Support Vector Regression for QSAR Modeling of 9,10-Dihydrophenanthrene Derivatives Against SARS-CoV-2 3CLproSopon Wiriyarattanakul, Phornphimon Maitarad, Rongrong Jia, et al.Pageof 82