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Journal of Computer-Aided Molecular Design|November 28, 2009
How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR modelsAsmund Rinnan, Niels Johan Christensen, Søren Balling EngelsenJournal of Computer-Aided Molecular Design|June 16, 2025
Thermodynamic free energy map for the non-oxidative glycolysis pathwaysAdittya PalJournal of Computer-Aided Molecular Design|June 14, 2025
Multitarget neuroprotective effects of β-sitosterol in diabetes-associated neurodegeneration: a coupled experimental/computational studyKarishma Sen, Anita Sakarwal, Kamlesh Kumar, et al.Journal of Computer-Aided Molecular Design|July 18, 2025
Comparison study of dominant molecular sequence representation based on diffusion modelYongrui Cui, Dongjing Shan, Qiheng Lu, et al.Journal of Computer-Aided Molecular Design|July 12, 2025
New alkyl triphenylphosphonium dipterocarpol derivatives with cytotoxicity against the MCF-7 breast cancer cell lineTu H Tran, Tho H Le, Thu-Ha T Nguyen, et al.Journal of Computer-Aided Molecular Design|June 16, 2025
DTBA-net: Drug-Target Binding Affinity prediction using feature selection in hybrid CNN modelPriya Mishra, Swati VipsitaJournal of Computer-Aided Molecular Design|June 20, 2025
Computer-aided molecular and biological-immune modeling of illicium verum bioactive compounds employing the Egyptian Nile snail Biomphalaria alexandrina as a paradigmAlya Mashaal, Basma M Abou El-Nour, Fatma M Ismail, et al.Journal of Computer-Aided Molecular Design|June 6, 2025
Evaluating computational and experimental approaches in early-stage Alzheimer's drug discovery: a systematic reviewMahir Azmal, Jibon Kumar Paul, Md Naimul Haque Shohan, et al.Journal of Computer-Aided Molecular Design|November 4, 2025
Deep learning-guided rational engineering of synergistic PD-1 and LAG-3 blockade for enhanced tumor immunomodulationShanza Mazhar, Taskeen Koser, Rana Rehan KhalidJournal of Computer-Aided Molecular Design|November 4, 2025
Design, synthesis, deep learning-guided prediction, and biological evaluation of novel pyridine-thiophene-based imine-benzalacetophenone hybrids as promising antimicrobial agentKrupa G Prajapati, Vikas A Desai, Mustafa Alhaji Isa, et al.Pageof 265