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Journal of Computer-Aided Molecular Design|May 17, 2008
Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligandsStefano Costanzi, Irina G Tikhonova, T Kendall Harden, et al.Journal of Computer-Aided Molecular Design|May 17, 2008
Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compoundsYovani Marrero-Ponce, Alfredo Meneses-Marcel, Oscar M Rivera-Borroto, et al.Journal of Computer-Aided Molecular Design|May 29, 2008
Conserved network properties of helical membrane protein structures and its implication for improving membrane protein homology modeling at the twilight zoneJun Gao, Zhijun LiJournal of Computer-Aided Molecular Design|February 12, 2014
SAMPL4 & DOCK3.7: lessons for automated docking proceduresRyan G Coleman, Teague Sterling, Dahlia R WeissJournal of Computer-Aided Molecular Design|February 4, 2014
Shaping suvorexant: application of experimental and theoretical methods for driving synthetic designsGeorgia McGaughey, Christopher I Bayly, Christopher D Cox, et al.Journal of Computer-Aided Molecular Design|November 25, 2024
Promoter recognition specificity of Corynebacterium glutamicum stress response sigma factors σD and σH deciphered using computer modeling and point mutagenesisJ Blumenstein, H Dostálová, L Rucká, et al.Journal of Computer-Aided Molecular Design|February 28, 2025
Multi-targeted benzylpiperidine-isatin hybrids: Design, synthesis, biological and in silico evaluation as monoamine oxidases and acetylcholinesterase inhibitors for neurodegenerative disease therapiesNikita Negi, Senthil R Ayyannan, Rati K P TripathiJournal of Computer-Aided Molecular Design|February 24, 2025
Computational investigation to identify multi-targeted anti-hyperglycemic potential of substituted 2-Mercaptobenzimidazole derivatives and synthesis of new α-glucosidase inhibitorsTanya Waseem, Muhammad Kazim Zargaham, Madiha Ahmed, et al.Journal of Computer-Aided Molecular Design|August 20, 2024
Holistic in silico developability assessment of novel classes of small proteins using publicly available sequence-based predictorsDaniel A M Pais, Jan-Peter A Mayer, Karin Felderer, et al.Journal of Computer-Aided Molecular Design|August 16, 2024
FitScore: a fast machine learning-based score for 3D virtual screening enrichmentDaniel K Gehlhaar, Daniel J MermelsteinPageof 265