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Current Computer-Aided Drug Design|October 22, 2013
Exploring the molecular mechanism of action between drug and RNA polymerase based on partially-resolved spatial structuresYajun Sheng, Chen Zhang, Xingye Qiu, et al.Current Computer-Aided Drug Design|October 22, 2013
Drug design benefits from molecular dynamics: some examplesJi-Long Zhang, Qing-Chuan Zheng, Wen-Ting Chu, et al.Current Computer-Aided Drug Design|October 22, 2013
QSAR analysis and molecular docking simulation of suggested peptidomimetic NS3 protease inhibitorsHamdy I A Mostafa, Nihal S El-bialy, Ahmed A Ezat, et al.Current Computer-Aided Drug Design|April 2, 2026
Integrating Network Pharmacology, Molecular Dynamics, Machine Learning, and Animal Experiments to Decipher the Anti-fibrotic Mechanism of BI 1015550 in Idiopathic Pulmonary FibrosisLiyuan Jiao, Caiqing ZhangCurrent Computer-Aided Drug Design|April 5, 2026
Integrative Machine Learning and Network Pharmacology Approach to Uncover Phytochemical Therapeutics for Melanoma and Breast CancerMadhu Anabala, V Vanitha Jain, Deepak Sharma, et al.Current Computer-Aided Drug Design|April 20, 2026
Tri_PTM_DAAM_CNN: Tripterygium wilfordii Post-translational Modification with Density Adaptive Attention Mechanism and Convolutional Neural NetworksYingyue Tang, Baitong Chen, Wenzheng BaoCurrent Computer-Aided Drug Design|June 15, 2023
Prediction of the Molecular Mechanism of Corni Fructus-Epimedii Folium- Rehmanniae Radix Praeparata in the Treatment of Postmenopausal Osteoporosis based on Network Pharmacology and Molecular DockingYu Zhou, Xin Li, Jinchao Wang, et al.Current Computer-Aided Drug Design|June 13, 2023
Exploring the Molecular Mechanism of HongTeng Decoction against Inflammation based on Network Analysis and Experiments ValidationYuanyuan Yang, Chongwen Bi, Bin Li, et al.Current Computer-Aided Drug Design|June 13, 2023
Predicting Antitumor Activity of Anthrapyrazole Derivatives using Advanced Machine Learning TechniquesMarcin Gackowski, Robert Pluskota, Marcin KobaCurrent Computer-Aided Drug Design|May 31, 2023
Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03)Radineh Motamedi, Safieh Soufian, Zahra Rostami Ghalhar, et al.Pageof 82