Recent papers in Journal of Computer-Aided Molecular Design

1. DFT-based conformational analysis of negatively-charged cytosine-containing artificial threose nucleic acid (TNA) nucleotidesJournal of Computer-Aided Molecular Design · 2026
2. Anticancer activity of sodium propionate in hepatocellular carcinoma cells via downregulation of HDAC2 and HDAC6Journal of Computer-Aided Molecular Design · 2026
3. Molecular mechanisms of cisplatin–MOF interactions: structure–property relationships for nanoscale drug deliveryJournal of Computer-Aided Molecular Design · 2026
4. Are QM/MM models systematically improvable? A case study on carbonic anhydrase binding affinitiesJournal of Computer-Aided Molecular Design · 2026
5. Ligand-induced reshaping of the conformational free energy landscape drives dynamic restriction in Trypanosoma brucei alternative oxidaseJournal of Computer-Aided Molecular Design · 2026
6. Quantum-mechanical insights into sodium alginate gelation and AI-driven discovery of synthetic biomimetic analogsJournal of Computer-Aided Molecular Design · 2026
7. Docking-score landscapes shape active-learning performance across Vina, Glide, and SILCSJournal of Computer-Aided Molecular Design · 2026
8. Stable simulations do not guarantee functional engagement: a case study of off-target prediction for Seladelpar and ZanamivirJournal of Computer-Aided Molecular Design · 2026
9. Discovery of novel acridine based inhibitors of Bruton’s tyrosine kinase (BTK) via pharmacophore modeling and machine learning-driven virtual screening followed by molecular dynamic studiesJournal of Computer-Aided Molecular Design · 2026
10. Evaluating molecular docking for binding affinity predictions: a systematic analysis of key parameters and the utility of AlphaFold2 structures for the Schrödinger datasetJournal of Computer-Aided Molecular Design · 2026
11. Siteomix: a PyMOL plugin for the detection, alignment, and similarity analysis of protein‒ligand binding sitesJournal of Computer-Aided Molecular Design · 2026
12. Active ingredients and molecular targets of Tripterygium wilfordii against colorectal cancer: network pharmacology, molecular docking, molecular dynamics simulations and in vitro evaluationJournal of Computer-Aided Molecular Design · 2026
13. Ligand-based pharmacophore modeling for the discovery of NaV1.7 inhibitorsJournal of Computer-Aided Molecular Design · 2026
14. In silico identification of selective cyclodecapeptide inhibitors targeting Plasmodium falciparum Grp78 chaperoneJournal of Computer-Aided Molecular Design · 2026
15. Design of a metabolically-stable peptide therapeutic with triple-hormone-receptor agonist activityJournal of Computer-Aided Molecular Design · 2026
16. Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistanceJournal of Computer-Aided Molecular Design · 2026
17. Prediction of solubility of hydrogen in chemicals using QSPR-based machine learning approach: a comparative studyJournal of Computer-Aided Molecular Design · 2026
18. Oxidation-derived metabolites sustain the antioxidant network of quercetinJournal of Computer-Aided Molecular Design · 2026
19. A linear models approach to optimize carbazole-based dyes for solar cell applicationsJournal of Computer-Aided Molecular Design · 2026
20. Commentary on the fundamentals and development of artificial intelligence models in the life sciences and best research practicesJournal of Computer-Aided Molecular Design · 2026

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