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Journal of Computer-Aided Molecular Design|December 13, 2025
Discovery of novel natural product-derived EGFR inhibitors using multiple linear regression, stacked ensemble regression, and fingerprinting approachesSaid Bitam, Mabrouk Hamadache, Salah HaniniJournal of Computer-Aided Molecular Design|November 25, 2025
Artificial intelligence in protein-based detection and inhibition of AMR pathwaysSuchandrima Sadhukhan, Rupsa Bhattacharya, Debasmita Bhattcharya, et al.Journal of Computer-Aided Molecular Design|November 25, 2025
pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approachesJuda Baikété, Alhadji Malloum, Jeanet ConradieJournal of Computer-Aided Molecular Design|December 2, 2025
Multitarget-directed ligands in Alzheimer's disease: identification of AChE and BACE1 inhibitors by in silico approachesRaissa Alves da Conceição, Maria Letícia de Castro Barbosa, Alessandra Mendonça Teles de SouzaJournal of Computer-Aided Molecular Design|April 22, 2024
De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learningGavin YeJournal of Computer-Aided Molecular Design|June 23, 2026
Multimodal machine learning and deep graph neural networks for the prediction of molecular inhibitory activity and disease associationsDileep Kumar Murala, Sandeep Kumar PandaJournal of Computer-Aided Molecular Design|June 23, 2026
Exploring the HNE-inhibitory potential of in silico selected Moringa oleifera defense proteinsIzuddin Abdul Rahman, Norliza Abu Bakar, Belal Muhialdin, et al.Journal of Computer-Aided Molecular Design|July 1, 2026
Discovery of a novel CaMKⅡα inhibitor by machine learning, molecular docking and molecular dynamics simulationTianze Shen, Long Chen, Yunlin Liu, et al.Journal of Computer-Aided Molecular Design|July 1, 2026
Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analysesNevin Çankaya, Mehmet Hanifi KebiroğluJournal of Computer-Aided Molecular Design|June 25, 2026
Quantitative structure-activity relationship characterization and modeling of length-varying bioactive peptidesYunyi Zhang, Kexin Li, Haiyang Ye, et al.Pageof 264