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Journal of Computer-Aided Molecular Design|March 30, 2026
In silico and in vitro study for the limonoid isolated from Swietenia macrophylla as potential α-glucosidase inhibitorRoslin Elsa Varughese, Gayathri DasararajuJournal of Computer-Aided Molecular Design|April 6, 2026
Combined computational and classical medicinal chemistry procedure to disclose novel pyrrole-based compounds as potential antituberculosis agentsRino Ragno, Clemens Zwergel, Sergio Valente, et al.Journal of Computer-Aided Molecular Design|April 8, 2026
Single nucleotide polymorphisms affecting galantamine binding to acetylcholinesterase in Alzheimer's disease: a structural bioinformatics studyNadia Islam, Betül AkçesmeJournal of Computer-Aided Molecular Design|May 11, 2026
The neuroprotective potential of diosgenin: an integrated in silico, in vitro, and in vivo approach in colchicine-induced Alzheimer's modelTanvi S, Prarambh S R Dwivedi, Shruti S Mole, et al.Journal of Computer-Aided Molecular Design|May 14, 2026
Integrated computational modeling of chalcone-based inhibitors targeting carbonic anhydrase I and II: 3D-QSAR, molecular docking, and dynamics simulationsMauricio Soto, David Cabezas, Felipe Stambuk, et al.Journal of Computer-Aided Molecular Design|May 7, 2026
NeuroPred-GMC: a dual-branch deep learning architecture for neuropeptide prediction based on gated dilated convolutional network and multi-scale convolutional networkYunyun Liang, Mengyi CaoJournal of Computer-Aided Molecular Design|May 25, 2026
In silico discovery of novel small-molecule PD-L1 inhibitors through a multi-stage computational workflow integrating machine learning and molecular dynamicsAmir Garmabdari, Seyed Mohammad Ayyoubzadeh, Fateme Dehghani Ashkezari, et al.Journal of Computer-Aided Molecular Design|May 25, 2026
Hit-to-lead optimization of heteroaryl amino-carboxamides as LSD1 inhibitors: part IIDalia Ammar, Soraya Alnabulsi, Rufaida Al ZoubiJournal of Computer-Aided Molecular Design|May 20, 2026
Python-based high-throughput extraction of void information, solvent accessible volume and adsorbate molecules from MOF for adsorption-separation applicationsMengxuan Zhang, Yujing Guo, Shichen Liu, et al.Journal of Computer-Aided Molecular Design|May 13, 2026
Identification of natural compounds targeting the KRAS G12D mutation in pancreatic cancer through integrated in silico and in vitro approachesMohamed Asif Shajahan, Ravichandran Jayasuriya, Thangarasu Tamilvanan, et al.Pageof 265