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Journal of Computer-Aided Molecular Design|June 12, 2026
Anticonvulsant activity of aza-Biginelli derivatives related to JM-II-43A and HSAB-based rationalization of their pharmacological profileHulme Ríos-Guerra, Harold Alexis Prada-Ramírez, Benjamín Velasco-Bejarano, et al.Journal of Computer-Aided Molecular Design|June 5, 2026
NetPolicy-RL: network-informed offline reinforcement learning for pharmacogenomic drug prioritizationEkarsi Lodh, Shalini Majumder, Tapan Chowdhury, et al.Journal of Computer-Aided Molecular Design|June 8, 2026
Diphenylpiperazine attached to different triazole acetamide derivatives as a potent α-glucosidase inhibitor, new insight into the in silico study of an uncompetitive inhibitorMehran Ghasemi, Nima Sepehri, Mahmood Biglar, et al.Journal of Computer-Aided Molecular Design|March 30, 2026
AI-driven drug-target interaction prediction: current progress, challenges, and future roadmap for precision medicineHiranmoy Mondal, Amlan Bishal, Biplab Debnath, et al.Journal of Computer-Aided Molecular Design|April 6, 2026
Repurposing acetyldigitoxin as a potential EZH2 inhibitor for non-small cell lung cancer: a computational and experimental approachXiang Ji, Xiyan Wang, Ting Xiu, et al.Journal of Computer-Aided Molecular Design|May 11, 2026
Ensemble learning-guided discovery of anti-tuberculosis phytochemicals: computational prediction and mechanistic insightsHarshit Sajal, Aswin Mohan, Rajesh Raju, et al.Journal of Computer-Aided Molecular Design|April 24, 2026
Natural compounds from Fernandoa adenophylla (Wall. ex G.Don) Steenis as beta-secretase 1 and monoamine oxidase-b inhibitors: in vitro and computational evidenceZubaida Saad, Saima Naz, Abdur Rauf, et al.Journal of Computer-Aided Molecular Design|May 4, 2026
Geometric deep reinforcement learning with hierarchical variational autoencoders for de novo drug design and activity optimizationDileep Kumar MuralaJournal of Computer-Aided Molecular Design|May 13, 2026
Integrated UHPLC-QTOF-MS2 metabolomics, biological assays and in silico analysis reveal multi-target potential of Achillea arabica KotschyInes El Mannoubi, Olfa Majdoub, Mongi Saoudi, et al.Journal of Computer-Aided Molecular Design|June 15, 2026
Integrative transcriptomic and systems biology analysis of public SLE datasets identifies immune regulatory pathwaysKashif Saleem, Rehan Zafar Paracha, Linta Khalid, et al.Pageof 264