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Journal of Computer-Aided Molecular Design|September 18, 2025
Integrated strategy for screening direct Keap1-Nrf2 PPI inhibitors from traditional Chinese medicine: a case study of Achyranthis bidentatae RadixBan Chen, Shuangshuang Liu, Huiyin Xia, et al.Journal of Computer-Aided Molecular Design|September 15, 2025
Holistic investigation of Cotula cinerea essential oil against diabetes: hypoglycemic activity, enzymatic inhibition, GC-MS characterization, ADMET forecasting, MD simulations, and DFT insightsOuafa Boudebia, Mohammed Larbi Benamor, Lotfi Bourougaa, et al.Journal of Computer-Aided Molecular Design|September 15, 2025
Synergy of advanced machine learning and deep neural networks with consensus molecular docking for virtual screening of anaplastic lymphoma kinase inhibitorsThe-Chuong Trinh, Tieu-Long Phan, Van-Thinh To, et al.Journal of Computer-Aided Molecular Design|September 16, 2025
Fungal metabolite Ochratoxin A inhibits MrkD1P of multidrug-resistant Klebsiella pneumoniae: Integrated computational and in vitro validationMd Roqunuzzaman, Ariful Islam, Sumaiya Jahan Supti, et al.Journal of Computer-Aided Molecular Design|August 19, 2025
Application of directed message-passing neural network to predict human oral bioavailability of pharmaceuticalsLin Wei, Yihe Fang, Peng Chen, et al.Journal of Computer-Aided Molecular Design|August 9, 2025
Ai-driven de novo design of customizable membrane permeable cyclic peptidesYu Yunxiang, Zhang Zhou, Guo Hai, et al.Journal of Computer-Aided Molecular Design|July 14, 2025
"Heptadecanol" a phytochemical multi-target inhibitor of SMYD3 & GFPT2 proteins in non-small cell lung cancer: an in-silico & in-vitro investigationLokesh Ravi, Pratishtha Jain, Ajith Kumar K, et al.Journal of Computer-Aided Molecular Design|July 14, 2025
Therapeutic potency of a developed optimized polyherbal formulation in ameliorating obesity induced inflammation and oxidative stress in Swiss albino mice by targeting PPARγ, insulin receptor and AMPK signalling pathwayPritimoni Das, Manas DasJournal of Computer-Aided Molecular Design|July 18, 2025
Design, synthesis, evaluation and molecular modeling of quinazoline derivatives bearing amino acids as small-molecule PD-L1 inhibitorsHan Liu, Roufen Chen, Dandan Yuan, et al.Journal of Computer-Aided Molecular Design|July 8, 2025
Machine learning-based QSAR and structure-based virtual screening guided discovery of novel mIDH1 inhibitors from natural productsHailong Bai, Yalong Cheng, Shunjiang Jia, et al.Pageof 263