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Docking
9
"Solvents to fragments to drugs: MD applications in drug design" (2018) Defelipe, L.A.;Arcon, J.P.;Modenutti, C.P. (...)Barril, X. Molecules. 23(12)
"An in vitro and in vivo evaluation of new potential trans-sialidase inhibitors of Trypanosoma cruzi predicted by a computational drug repositioning method" (2017) Lara-Ramirez, E.E.;López-Cedillo, J.C.;Nogueda-Torres, B. (...)Rivera, G. European Journal of Medicinal Chemistry. 132:249-261
"Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures" (2015) Modenutti, C.;Gauto, D.;Radusky, L. (...)Marti, M.A. Glycobiology. 25(2):181-196
"Preclinical development of novel Rac1-GEF signaling inhibitors using a rational design approach in highly aggressive breast cancer cell lines" (2014) Cardama, G.A.;Comin, M.J.;Hornos, L. (...)Menna, P.L. Anti-Cancer Agents in Medicinal Chemistry. 14(6):840-851
"Solvent structure improves docking prediction in lectin-carbohydrate complexes" (2013) Gauto, D.F.;Petruk, A.A.;Modenutti, C.P. (...)Martí, M.A. Glycobiology. 23(2):241-258
"P38γ activation triggers dynamical changes in allosteric docking sites" (2011) Rodriguez Limardo, R.G.;Ferreiro, D.N.;Roitberg, A.E. (...)Turjanski, A.G. Biochemistry. 50(8):1384-1395
"Inhibitory effect of quercetin on matrix metalloproteinase 9 activity Molecular mechanism and structure-activity relationship of the flavonoid-enzyme interaction" (2010) Saragusti, A.C.;Ortega, M.G.;Cabrera, J.L. (...)Chiabrando, G.A. European Journal of Pharmacology. 644(1-3):138-145
"Building up nanotubes: Docking of "Janus" cyclodextrins in solution" (2009) Rodriguez, J.; Semino, R.; Laria, D. Journal of Physical Chemistry B. 113(5):1241-1244