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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
Theoretical study of imidazole...NO complexes.
Crespo-Otero R, Bravo-Rodríguez K, Suardíaz R, Montero LA, García de la Vega JM. Crespo-Otero R, et al. Among authors: garcia de la vega jm. J Phys Chem A. 2009 Dec 31;113(52):14595-605. doi: 10.1021/jp9042733. J Phys Chem A. 2009. PMID: 19957917
51 results