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Journal of Computer-Aided Molecular Design|June 25, 2026
Prot-ΔΔG: Prediction of protein-protein binding affinity changes upon mutations with pre-training strategiesHan Zhou, Yuxiang Wang, Xiumin Shi, et al.Journal of Computer-Aided Molecular Design|June 18, 2026
Spectroscopic characterization and geometry optimization of a ruthenium(II) complex with a limonene-derived amino-oxime ligand: DFT/TD-DFT inspection, in silico molecular docking, and dynamics simulations for a potent cancer drugMohamed El Hllafi, Anas Chraka, Yousra El Fannassi, et al.Journal of Computer-Aided Molecular Design|July 25, 2026
Immunomodulatory activity of Inula viscosa (L.) compounds identified via LC-ESI-MS and their COX-2-targeted anti-inflammatory potential: in vitro, in vivo and in silico analysisSara Ouari, Nadia Benzidane, Sonia Yahiaoui, et al.Journal of Computer-Aided Molecular Design|July 30, 2026
Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistanceThayssa de Oliveira Teixeira, Ruana Carolina Cabral da Silva, Maria Cidinaria Silva Alves, et al.Journal of Computer-Aided Molecular Design|July 16, 2026
Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive surveyYin Zhang, Yuyouqiang Fu, Guishen WangJournal of Computer-Aided Molecular Design|July 30, 2026
Design of a metabolically-stable peptide therapeutic with triple-hormone-receptor agonist activityShubham Vishnoi, Sarah Hudson, Shayon Bhattacharya, et al.Journal of Computer-Aided Molecular Design|July 29, 2026
Machine learning-powered qualitative structure properties relationship models for prediction of corrosion inhibition efficiencies of triazolesChristopher Ikechukwu Ekeocha, Anthony C Ozurumba, Ikechukwu Nelson Uzochukwu, et al.Journal of Computer-Aided Molecular Design|August 7, 2026
Why do AI projects fail in drug development and pharma? Insights from multi-year Pistoia Alliance studiesVladimir A Makarov, Mario Sänger, Roman Saiz, et al.Journal of Computer-Aided Molecular Design|August 7, 2026
Which chemical features are captured by ChemBERTa's attention?Seyed Hassan Alavi, Fatameh Zare-Mirakabad, Sajjad GharaghaniJournal of Computer-Aided Molecular Design|October 13, 2022
An overview of the SAMPL8 host-guest binding challengeMartin Amezcua, Jeffry Setiadi, Yunhui Ge, et al.Pageof 263