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Current Computer-Aided Drug Design|January 4, 2024
Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes MellitusLili Yang, Ning Wang, Yutong Wang, et al.Current Computer-Aided Drug Design|October 26, 2020
In silico Approach for Exploring the Role of AT1R Polymorphism on its Function, Structure and Drug InteractionsBhanu Sharma, Varun Jaiswal, Mohammed Azhar KhanCurrent Computer-Aided Drug Design|July 16, 2026
Identification of Novel PKC Alpha Inhibitors: Structural and Functional Characterization Using In Silico and In Vitro StudiesShiven Das, Devika S Kumar, Arunasree KalleCurrent Computer-Aided Drug Design|September 4, 2026
Elucidating the Therapeutic Mechanism of Puhuaiyin in Rosacea: An Integrated Study Based on Network Pharmacology, Bioinformatics, Molecular Docking, and Molecular Dynamics SimulationsDan Sun, Nana Yang, Yiding Zhao, et al.Current Computer-Aided Drug Design|August 11, 2026
Molecular Docking and Pharmacological In Silico Evaluation of Genistein and Hematoxylin as Promising Ribonucleotide Reductase-targeted Therapies for CancerOun Deli Khudhair, Muhammad Azrul Zabidi, Amirah Mohd Gazzali, et al.Current Computer-Aided Drug Design|August 11, 2026
Elucidating the Activity of E-Lian Granule in Alleviating Chronic Atrophic Gastritis: Insights from Network Pharmacology, Molecular Docking, and Experimental ValidationYini Tang, Yan Xue, Shigui Xue, et al.Current Computer-Aided Drug Design|August 24, 2026
Molecular Mechanisms of Yifei Capsule in Stable COPD Treatment: An Integrated In Silico and Single-cell Transcriptomic StudyZongyu Li, Qi Lin, Hua YeCurrent Computer-Aided Drug Design|September 8, 2026
Computational Discovery of Phytochemicals Targeting InhA of Mycobacterium tuberculosis: Insights from Molecular Docking, MMGBSA, ADME Profiling, and Molecular Dynamics SimulationsDev Kumar, Bhoomika, Alka Khichi, et al.Current Computer-Aided Drug Design|September 21, 2026
A Mechanistic In-silico Approach for Design and Evaluation of Novel (1H-indol-3-yl) Acetic Acid Analogues as Dual-action Anti-retroviral and Anti-bacterial Agents: A Foresight into Rational Drug Design StrategiesSayan Bhattacharjee, Rahul Ghosh, Biplab Debnath, et al.Current Computer-Aided Drug Design|September 15, 2026
In silico Molecular Docking Analysis of Bioactive Phytoconstituents against Environmental Neurotoxin Bisphenol-ASagarika Majhi, Prashant Sharma, Himanshu Tyagi, et al.Pageof 82