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Journal of Computer-Aided Molecular Design|February 1, 1991
Charge calculations in molecular mechanics. Part 8. Partial atomic charges from classical calculationsR J Abraham, G H Grant, I S Haworth, et al.Journal of Computer-Aided Molecular Design|September 21, 2011
Fragment-based prediction of skin sensitization using recursive partitioningJing Lu, Mingyue Zheng, Yong Wang, et al.Journal of Computer-Aided Molecular Design|July 2, 2026
RANQSAR: a standalone open-source application for reproducible machine learning-based QSAR analysisAman Thakur, Deepika Paliwal, Vineet Mehta, et al.Journal of Computer-Aided Molecular Design|July 6, 2026
Two faces of drug repurposing data in machine learning-driven structure-based virtual screening supported by interaction fingerprintsAnastasia D Fomina, Dmitry I OsolodkinJournal of Computer-Aided Molecular Design|July 8, 2026
Theoretical study for investigating three experimental dose-response curves of rosy odorants on human olfactory receptor OR2A25 via molecular docking calculations and statistical physics modelingIsmahene Ben Khemis, Fatma Aouaini, Salah Knani, et al.Journal of Computer-Aided Molecular Design|July 1, 2026
QUAD: a composite risk framework integrating uncertainty, applicability domain, and model disagreement for reliable QSAR predictionsPoulami Saha, Anuja ChouhanJournal of Computer-Aided Molecular Design|June 30, 2026
Computational investigation of antioxidant activities and mechanisms of catechol analogues through a DFT studySefren Geiner Tumilaar, Maulida MazayaJournal of Computer-Aided Molecular Design|June 23, 2026
Computational exploration and in vitro validation of anti-quorum sensing potential of phytochemicals from Coleus amboinicusAkhila S Hegde, Rithika R Kamath, Vinita V Bhat, et al.Journal of Computer-Aided Molecular Design|June 23, 2026
Computer-aided design, molecular dynamics simulations and in-vitro inhibitory potential of piperazine bridged bis-thiadiazole benzothioate derivatives against platelet-derived endothelial cell growth factorMujeeb Ul Naeem, Filza Khursheed, Samina Aslam, et al.Pageof 265