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Journal of Computer-Aided Molecular Design|January 21, 2026
Synthesis of 4,6-diphenyl-3-cyanopyridine derivatives based on 3D-QSAR: unveiling their potential as survivin inhibitorsJiaHao Lu, ChenHao Zhao, YingQI Qiu, et al.Journal of Computer-Aided Molecular Design|January 19, 2026
Multimodal computational approaches coupled with experimental assays to identify flavonoids as potent inhibitors of diabetes and AGEsMuhammad Sohail Adnan, Haider Ali, Niamat Ullah, et al.Journal of Computer-Aided Molecular Design|November 25, 2025
Design, synthesis, pharmacological evaluation and computational modeling of 4-formyl-2-nitrophenyl quinoline-8-sulfonate derived thiosemicarbazones as antidiabetic agentsMuhammad Tayyab, Khalid Mahmood, Khawar Abbas, et al.Journal of Computer-Aided Molecular Design|January 10, 2026
Inhibitor screening identifies Entecavir as a promising candidate targeting human eIF4E to block cap-dependent translation in cancer: an integrated in silico and in vitro studyKishore Nagasubramanian, Preethi Vincent, Krishna Kant Gupta, et al.Journal of Computer-Aided Molecular Design|January 10, 2026
Ultrasonication-assisted green synthesis, in silico EGFR-binding analysis, and cytotoxic evaluation of nitro-perimidines for non-small cell lung cancerMeera Gopinadh, A P Sreehari, K S Sunish, et al.Journal of Computer-Aided Molecular Design|January 6, 2026
Impact of physical activity on the hypothalamic-pituitary-gonadal axis in older males: a comparative and AI-based predictive modeling study of demographic factors and stress markersHuma Ashraf, Muhammad Sarwar, Awais Altaf, et al.Journal of Computer-Aided Molecular Design|December 18, 2025
In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitorsHiroyuki Ogawa, Masateru Ohta, Mitsunori IkeguchiJournal of Computer-Aided Molecular Design|December 13, 2025
Designing a multi-epitope mRNA vaccine to combat human metapneumovirus based on consensus sequence using reverse vaccinologyAjay Kumar Singhmar, Vinod Goyal, Santosh Kumari, et al.Journal of Computer-Aided Molecular Design|November 7, 2025
Synergistic approach utilizing bioinformatics, machine learning, and traditional screening for the identification of novel CSK inhibitors targeting hepatocellular carcinomaYang Lu, Bizhi Li, Xiaoli Zheng, et al.Journal of Computer-Aided Molecular Design|November 11, 2025
Multi-stage variational autoencoders for hierarchical molecular generation and activity optimizationDileep Kumar MuralaPageof 265