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Journal of Computer-Aided Molecular Design|June 25, 2026
Coumarin-based small molecules for diabetes management: rational design, computational studies, synthesis, and biological evaluationSakshi Attri, Paranjeet Kaur, Sanjeev Kumar Sahu, et al.Journal of Computer-Aided Molecular Design|July 29, 2026
Prediction of solubility of hydrogen in chemicals using QSPR-based machine learning approach: a comparative studyAli Ebrahimpoor Gorji, Ville AlopaeusJournal of Computer-Aided Molecular Design|August 4, 2026
Comparative analysis of supervised machine learning algorithms for transdermal drug delivery in brain disordersHetalbahen Kiritkumar Dave, Tejas Harshadbhai Thakkar, Vaishali Tejas Thakkar, et al.Journal of Computer-Aided Molecular Design|July 22, 2026
Artificial intelligence in impurity prediction: current landscape, challenges, and future directionsShreehari Thombre, Chandrakant Bonde, Ritesh Bhole, et al.Journal of Computer-Aided Molecular Design|August 7, 2026
Dual enzymatic inhibition and toxicity profiling of polymethoxylated flavones isolated from Knema malayanaAbubakar Siddiq Salihu, Wan Mohd Nuzul Hakimi Wan Salleh, Ani Tevosyan, et al.Journal of Computer-Aided Molecular Design|August 4, 2026
Structural characterization of representative odorant receptors in Rhynchophorus ferrugineus through high-throughput modelling and extended molecular dynamics simulationsRajeswari Kalepu, Maizom Hassan, Azzmer Azzar Abdul Hamid, et al.Journal of Computer-Aided Molecular Design|August 13, 2026
Ganoderic acid D as a potential modulator of steroidogenic enzymes: Protective effects of Cucurbita maxima Duch. seed extract against nonylphenol-induced reproductive toxicityTaslema Begum, Sagarika Dutta, Queen Saikia, et al.Journal of Computer-Aided Molecular Design|August 18, 2026
A survey of transformer and LLM-based architectures, workflows, and systems in drug discoveryStefanos Tsimenidis, Eleni Vrochidou, George A PapakostasJournal of Computer-Aided Molecular Design|August 26, 2026
MolGraphGAN: a graph transformer-adversarial framework for target-specific molecule generationAbdelrahman H Hussein, Vikram V Patel, Sudeep Varshney, et al.Journal of Computer-Aided Molecular Design|August 30, 2026
ESM2-Kcr: a novel model combining protein language model and deep learning methods for predicting lysine crotonylation sitesKai Liu, Shengli Zhang, Jingyi RenPageof 265