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Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids.
Alvarez-Ginarte YM, Marrero-Ponce Y, Ruiz-García JA, Montero-Cabrera LA, García de la Vega JM, Noheda Marin P, Crespo-Otero R, Zaragoza FT, García-Domenech R. Alvarez-Ginarte YM, et al. Among authors: garcia de la vega jm, garcia domenech r. J Comput Chem. 2008 Feb;29(3):317-33. doi: 10.1002/jcc.20745. J Comput Chem. 2008. PMID: 17639502
CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine.
Montero-Cabrera LA, Röhrig U, Padrón-Garcia JA, Crespo-Otero R, Montero-Alejo AL, Garcia de la Vega JM, Chergui M, Rothlisberger U. Montero-Cabrera LA, et al. Among authors: garcia de la vega jm. J Chem Phys. 2007 Oct 14;127(14):145102. doi: 10.1063/1.2761869. J Chem Phys. 2007. PMID: 17935446
Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues.
Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y, Noheda-Marin P, Garcia de la Vega JM, Montero-Cabrera LA, Ruiz García JA, Caldera-Luzardo JA, Alvarado YJ. Alvarez-Ginarte YM, et al. Among authors: garcia de la vega jm. Bioorg Med Chem. 2008 Jun 15;16(12):6448-59. doi: 10.1016/j.bmc.2008.04.001. Epub 2008 Apr 7. Bioorg Med Chem. 2008. PMID: 18514531
A theoretical approach to the solvation of brassinosteroids.
Morera-Boado C, Alonso-Becerra E, González-Jonte R, Montero-Cabrera LA, García-de-la-Vega JM. Morera-Boado C, et al. Among authors: garcia de la vega jm. J Mol Graph Model. 2009 Jan;27(5):600-10. doi: 10.1016/j.jmgm.2008.09.013. Epub 2008 Oct 14. J Mol Graph Model. 2009. PMID: 19013088
Electronic excitations of C60 aggregates.
Montero-Alejo AL, Menéndez-Proupin E, Fuentes ME, Delgado A, Montforts FP, Montero-Cabrera LA, García de la Vega JM. Montero-Alejo AL, et al. Among authors: garcia de la vega jm. Phys Chem Chem Phys. 2012 Oct 5;14(37):13058-66. doi: 10.1039/c2cp41979c. Phys Chem Chem Phys. 2012. PMID: 22890231
Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids.
Alvarez-Ginarte YM, Montero-Cabrera LA, García-de la Vega JM, Bencomo-Martínez A, Pupo A, Agramonte-Delgado A, Marrero-Ponce Y, Ruiz-García JA, Mikosch H. Alvarez-Ginarte YM, et al. Among authors: garcia de la vega jm. J Steroid Biochem Mol Biol. 2013 Nov;138:348-58. doi: 10.1016/j.jsbmb.2013.07.004. Epub 2013 Jul 18. J Steroid Biochem Mol Biol. 2013. PMID: 23872659
51 results