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Journal of Computer-Aided Molecular Design|August 7, 2026
Ligand-based pharmacophore modeling for the discovery of NaV1.7 inhibitorsMartina Piga, Peter Lukacs, Krisztina Pesti, et al.Journal of Computer-Aided Molecular Design|August 21, 2026
Computational identification of potential VEGFR2 inhibitors using integrated pharmacophore modeling, QSAR analysis, molecular docking, dynamics simulation, and virtual screening followed by in vitro bioassaysOuafa Meziani, Samira Ait Kaki, Fouad Ferkous, et al.Journal of Computer-Aided Molecular Design|July 18, 2026
Oxidation-derived metabolites sustain the antioxidant network of quercetinYue Wang, Zhengwen Li, Ming Zhang, et al.Journal of Computer-Aided Molecular Design|August 9, 2026
QSAR, molecular dynamics, and biological evaluation of novel myeloperoxidase inhibitors via ligand-based pharmacophore modeling as potential anticancer agentsMaysoon Raed Alnajdawi, Habibah A Wahab, Belal O Al-Najjar, et al.Journal of Computer-Aided Molecular Design|August 14, 2026
Active ingredients and molecular targets of Tripterygium wilfordii against colorectal cancer: network pharmacology, molecular docking, molecular dynamics simulations and in vitro evaluationQian Gu, Shilei Zhao, Xin Zhang, et al.Journal of Computer-Aided Molecular Design|August 25, 2026
Efficient corrosion inhibition performance of mild steel in hydrochloric acid (1 M HCl) by 5,5'-(1,3-phenylenebis(1,3,4-oxadiazole-5,2-diyl))bis(benzene-1,3-diamine): theoretical and electrochemical studyAssiya Atif, Mohammed Lasri, Soukaina Ameur, et al.Journal of Computer-Aided Molecular Design|August 26, 2026
Examine neural network models for protein sequencing based features predictionBiswajit Senapati, Ranjita DasJournal of Computer-Aided Molecular Design|September 3, 2026
Stable simulations do not guarantee functional engagement: a case study of off-target prediction for Seladelpar and ZanamivirRachel Kemp, Thomas J Kean, Kirill E MedvedevPageof 265