MOE Citations

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Chen, C.-C.; Krüger, J.; Sramala, I.; Hsu, H.-J.; Henklein, P.; Chen, Y.-M.A. & Fischer, W.B.
ORF 8a of SARS-CoV forms an ion channel: experiments and molecular dynamics simulations.
Biochim Biophys Acta (2010) doi
Feher, M. & Williams, C.I.
Reducing docking score variations arising from input differences.
J Chem Inf Model (2010) doi
Greene, L.M.; Nathwani, S.M.; Bright, S.A.; Fayne, D.; Croke, A.; Gargliardi, M.; McElligott, A.M.; O'Connor, L.; Carr, M.; Keely, N.O.; O'Boyle, N.M.; Carroll, P.; Sarkadi, B.; Conneally, E.; Lloyd, D.G.; Lawler, M.; Meegan, M.J. & Zisterer, D.M.
The vascular targeting agent combretastatin-A4 and a novel cis-restricted β-lactam analogue CA-432 induce apoptosis in human chronic myeloid leukemia cells and in ex vivo patient samples including those displaying multidrug resistance.
J Pharmacol Exp Ther (2010) doi
Gupta, R.; Gifford, E.M.; Liston, T.; Waller, C.L.; Hohman, M.; Bunin, B.A. & Ekins, S.
Using open source computational tools for predicting human metabolic stability and additional ADME/Tox properties.
Drug Metab Dispos (2010) doi
Gynther, M.; Jalkanen, A.; Lehtonen, M.; Forsberg, M.; Laine, K.; Ropponen, J.; Leppänen, J.; Knuuti, J. & Rautio, J.
Brain uptake of ketoprofen-lysine prodrug in rats.
Int J Pharm (2010) doi
He, L.; He, F.; Bi, H.; Li, J.; Zeng, S.; Luo, H.-B. & Huang, M.
Isoform-selective inhibition of chrysin towards human cytochrome P450 1A2. Kinetics analysis, molecular docking, and molecular dynamics simulations.
Bioorg Med Chem Lett (2010) doi
Medina-Franco, J.; López-Vallejo, F.; Kuck, D. & Lyko, F.
Natural products as DNA methyltransferase inhibitors: a computer-aided discovery approach.
Molecular Diversity (2010) doi
Negri, M.; Recanatini, M. & Hartmann, R.W.
Insights in 17β-HSD1 enzyme kinetics and ligand binding by dynamic motion investigation.
PLoS ONE 5 (2010) e12026 doi
Neher, T.M.; Shuck, S.C.; Liu, J.-Y.; Zhang, J.-T. & Turchi, J.J.
Identification of novel small molecule inhibitors of the XPA protein using in silico based screening.
ACS Chem Biol (2010) doi
Oguro, Y.; Miyamoto, N.; Okada, K.; Takagi, T.; Iwata, H.; Awazu, Y.; Miki, H.; Hori, A.; Kamiyama, K. & Imamura, S.
Design, synthesis, and evaluation of 5-methyl-4-phenoxy-5H-pyrrolo[3,2-d]pyrimidine derivatives: novel VEGFR2 kinase inhibitors binding to inactive kinase conformation.
Bioorg Med Chem (2010) doi
Oyarzabal, J.; Zarich, N.; Albarran, M.I.; Palacios, I.; Urbano-Cuadrado, M.; Mateos, G.; Reymundo, I.; Rabal, O.; Salgado, A.; Corrionero, A.; Fominaya, J.; Pastor, J. & Bischoff, J.R.
Discovery of mitogen-activated protein kinase-interacting kinase 1 inhibitors by a comprehensive fragment-oriented virtual screening approach.
J Med Chem (2010) doi
Pastor-Palacios, G.; Azuara-Liceaga, E. & Brieba, L.G.
A nuclear family A DNA polymerase from Entamoeba histolytica bypasses thymine glycol.
PLoS Negl Trop Dis 4 (2010) e786 doi
Rocco, A.G.; Sensi, C.; Gianazza, E.; Calabresi, L.; Franceschini, G.; Sirtori, C.R. & Eberini, I.
Structural and dynamic features of apolipoprotein A-I cysteine mutants, Milano and Paris, in synthetic HDL.
J Mol Graph Model (2010) doi
Selent, J.; Sanz, F.; Pastor, M. & De Fabritiis, G.
Induced effects of sodium ions on dopaminergic G-protein coupled receptors.
PLoS Comput Biol 6 (2010) e1000884 doi
Uchikoga, N. & Hirokawa, T.
Analysis of protein-protein docking decoys using interaction fingerprints: application to the reconstruction of CaM-ligand complexes.
BMC Bioinformatics 11 (2010) 236 doi
Viader-Salvadó, J.M.; Gallegos-López, J.A.; Carreón-Treviño, J.G.; Castillo-Galván, M.; Rojo-Domínguez, A. & Guerrero-Olazarán, M.
Design and overproduction of thermostable beta-propeller phytases in Pichia pastoris with a broad pH activity range.
Appl Environ Microbiol (2010) doi
Wichapong, K.; Lawson, M.; Pianwanit, S.; Kokpol, S. & Sippl, W.
Postprocessing of protein-ligand docking poses using linear response MM-PB/SA: application to Wee1 kinase inhibitors.
J Chem Inf Model (2010) doi
Wu, M. & Eriksson, L.A.
Absorption spectra of riboflavin—a difficult case for computational chemistry.
J Phys Chem A (2010) doi
Zaheer-ul-Haq; Uddin, R.; Wai, L.K.; Wadood, A. & Lajis, N.H.
Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors.
J Mol Model (2010) doi
Zander, J.; Hartenfeller, M.; Hähnke, V.; Proschak, E.; Besier, S.; Wichelhaus, T. & Schneider, G.
Multistep virtual screening for rapid and efficient identification of non-nucleoside bacterial thymidine kinase inhibitors.
Chem Eur J 16 (2010) 9630–9637 doi
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