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Journal of Computer-Aided Molecular Design|January 10, 2026
Prodrug-ML: prodrug-likeness prediction via machine learning on sampled negative decoysSadettin Y Ugurlu, Shan HeJournal of Computer-Aided Molecular Design|December 28, 2025
Design, synthesis, and integrated in silico analysis of novel difluoroboron curcumin analogues as potent inhibitors of the K562 leukemia cell lineTahseen A Alsalim, Hamsa H Al-Hujaj, Rehab G Abood, et al.Journal of Computer-Aided Molecular Design|April 10, 2025
Convolidine as potent BACE1 inhibitor for Alzheimer's disease; in-silico coupled with in-vitro assessmentAnuroopa G Nadh, M Jitha Kunhikrishnan, Vishal Ravi, et al.Journal of Computer-Aided Molecular Design|November 10, 2025
Integrated computational and experimental evaluation of grossamide as a natural product scaffold for dual carbohydrase inhibition in diabetesMuhammad Javid Iqbal, Marcus Vinicius Xavier Senra, Cecilia Villegas, et al.Journal of Computer-Aided Molecular Design|November 10, 2025
Structure-based identification and experimental evaluation of Oroxin A as a FYN kinase inhibitorVipul Agarwal, Chaitany Jayprakash Raorane, Anugya Gupta, et al.Journal of Computer-Aided Molecular Design|November 10, 2025
HCV genotyping and rational computational designing of an immunogenic multiepitope vaccine against genotype 3aKashif Iqbal Sahibzada, Rizwan Abid, Haseeb Nisar, et al.Journal of Computer-Aided Molecular Design|November 14, 2025
LiteBoost: a lightweight and explainable boosting model for predicting polymer density from SMILES dataTuan Nguyen-Sy, Hieu Do-Trung, Nam Nguyen-Hoang, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Identification and biological assessment of amino benzoxazole derivatives as KDR inhibitors and potential anti-cancer agentsAli Khudhir, Mahmoud A Al-Sha'er, Mahmoud A Alelaimat, et al.Journal of Computer-Aided Molecular Design|August 6, 2025
Computational exploration and molecular dynamics simulations for investigating the potential inhibitory mechanism of amantadine on the ion channel activity of bovine viral diarrhea virus p7Xiao Wang, Ziwei Liu, Daolai Zhang, et al.Journal of Computer-Aided Molecular Design|August 13, 2014
Scientific and technical data sharing: a trading perspectiveJeremy G Frey, Colin L BirdPageof 265