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Current Computer-Aided Drug Design|May 30, 2015
3D-QSAR Based Pharmacophore Modeling and Virtual Screening for Identification of Novel G Protein-Coupled Receptor40 AgonistsPeng Lu, Yubin Wang, PingKai Ouyang, et al.Current Computer-Aided Drug Design|August 4, 2016
Molecular Dynamics Simulation Reveal the Mechanism of Resistance of Mutant Actins to Latrunculin A - Insight into Specific Modifications to Design Novel Drugs to Overcome ResistanceRoopa Lalitha, Pravin Kumar R, M M Sudheer MohammedCurrent Computer-Aided Drug Design|August 23, 2022
Large Cardamom Extract Enhances Ramipril's Vasoprotective Action in the Aorta by Modulating Endothelial Redox Biology. An Evaluation based on In-silico and In-vitro ResearchAmritha A M, Shakhi Shylesh C M, Kavyanjana R Nair, et al.Current Computer-Aided Drug Design|June 14, 2020
Molecular Docking and In vitro Analysis of Fagonia Cretica and Berberis Lyceum Extracts Against Brucella MelitensisIjaz Muhammad, Sadaf Niaz, Gul E Nayab, et al.Current Computer-Aided Drug Design|February 6, 2023
Exploring the Mechanism of Buyang Huanwu Decoction Alleviating Restenosis by Regulating VSMC Phenotype Switching and Proliferation by Network Pharmacology and Molecular DockingXueqin Chen, Jingyue Yu, Huan Lei, et al.Current Computer-Aided Drug Design|August 18, 2022
Computational Investigations of Coumarin Derivatives as Cyclindependent Kinase 9 Inhibitors Using 3D-QSAR, Molecular Docking and Molecular Dynamics SimulationSisi Liu, Yaxin Li, Xilin Wei, et al.Current Computer-Aided Drug Design|January 23, 2026
A Comprehensive Strategy for Component Screening and Mechanism Determination of Paris Polyphylla Var. Yunnanensis in Anti-liver CancerHanzhu Sun, Le Wang, Jin Sun, et al.Current Computer-Aided Drug Design|November 9, 2025
Study on the Mechanism of Action of Qi Zhu Formula in the Treatment of Metabolic-associated Fatty Liver Disease based on Network Pharmacology and Experimental ValidationJunran Yang, Qiuyi Zhang, Zhenhua ZhouCurrent Computer-Aided Drug Design|July 3, 2025
A Comprehensive Molecular Dynamic Simulation Study of Plant Bioactive Phytoconstituents as Inhibitors for SARS-CoV-2 Main Protease and Spike (S) GlycoproteinVinay Mohan Kandpal, Apoorv Tiwari, Pranabesh Mandal, et al.Current Computer-Aided Drug Design|July 2, 2025
Investigation of Novel Etoricoxib Analogues as Potential COX-II Inhibitors through a Bioisosteric Strategy, ADMET Evaluations, Docking Studies, and Molecular Dynamics SimulationsGirija Prasad Swain, Sanmati Kumar Jain, Ajay Kumar Gupta, et al.Pageof 82