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Molecular Diversity|January 23, 2026
Deep learning-enhanced QSAR modeling for predicting developmental neurotoxicity based on molecular initiating events from adverse outcome pathwaysEufrásia de Sousa Pereira, Vinícius Alexandre Fiaia Costa, Eder Soares de Almeida Santos, et al.Molecular Diversity|January 14, 2026
Integrative gene target mapping, RNA sequencing, in silico molecular docking, ADMET profiling and molecular dynamics simulation study of marine derived molecules for type 1 diabetes mellitusBasavaraj Vastrad, Shivaling Pattanashetti, Veeresh Sadashivanavar, et al.Molecular Diversity|January 9, 2026
FRAIL: fragment-based reinforcement learning for molecular design and benchmarking on fatty acid amide hydrolase 1 (FAAH-1)Manh-Tu Luong, Khanh Huyen Thi Pham, Nhat-Hai Nguyen, et al.Molecular Diversity|February 4, 2026
Interpretable machine learning-driven identification of novel DENV NS2B-NS3 protease inhibitors through multi-stage virtual screening and experimental validationShengjie Hu, Yan Xiao, Hailun Jiang, et al.Molecular Diversity|January 7, 2026
Organophosphine-mediated formal [4 + 2] cycloadditions of benzo[c][1,2]dithiol-3-ones and iso(thio)cyanates via S to C-N skeletal editing strategyLingqian Wan, Bohao Zhang, Meixing Chen, et al.Molecular Diversity|November 25, 2025
Identification of novel VPS4 inhibitors using multi-tiered structure based virtual screeningAbdus Samad, Mussa Yussuf Khamis, Peng Jin, et al.Molecular Diversity|November 13, 2025
Targeting histidine biosynthesis in Acinetobacter baumannii: structure-based discovery of natural inhibitors of ATP-phosphoribosyltransferaseAnamika Singh, Mansi Tanwar, Tej P Singh, et al.Molecular Diversity|November 21, 2025
Vasicine derivatives as potent MAPK inhibitors for psoriasis treatmentQing-Yan Mo, Wen-Gang Wang, Xiao-Hong Li, et al.Molecular Diversity|January 7, 2026
Exploring the impacts of flavonoid compounds on escitalopram metabolism: a combined in vitro and in vivo studyHailun Xia, Jun Wu, Haoxin Fu, et al.Molecular Diversity|January 14, 2026
Exploring structural diversity and dynamic stability of small-molecule PRMT5 inhibitors through machine learning-based QSAR and molecular modellingAbida KhanPageof 289