Artículos científicos

A continuación presentamos una lista de algunos de nuestros artículos previos más representativos. Si desea una copia de alguno de ellos o bien quiere ampliar información sobre alguno de estos trabajos, no dude en ponerse en contacto con nosotros.

  • Gozalbes R, Mosulén S, Carbajo RJ, Pineda-Lucena, A. “Hit identification of novel heparanase inhibitors by structure- and ligand-based approaches”. Bioorg Med Chem. 201321, 1944-1951.

  • Bushuev Y, Sastre G, de Julián-Ortiz, Gálvez J. “Water-hydrophobic zeolite systems”. J. Phys. Chem. C, 2012, 116, 24916-24929.

  • Gozalbes R, Pineda-Lucena A. “Small molecule databases and chemical descriptors useful in chemoinformatics: an overview”. Comb Chem High Throughput Screen. 2011, 14, 548-558.

  • Gozalbes R, Jacewicz M, Annand R, Tsaioun K, Pineda-Lucena A. “QSAR-based permeability model for drug-like compounds”. Bioorg Med Chem. 2011, 19, 2615-2624.

  • Gozalbes R, Pineda-Lucena A. “QSAR-based solubility model for drug-like compounds”. Bioorg Med Chem.2010, 18, 7078-7084.

  • Bushuev Y, Sastre G, de Julián-Ortiz JV. “The structural directing role of water and hydroxyl groups in the synthesis of beta zeolite polymorphs”. J. Phys. Chem. C, 2010, 114, 345–56.

  • Valencia L, Bastida R, García-España E, de Julián-Ortiz JV, Llinares JM, Macias A, Pérez-Lourido, P. “Nitrate encapsulation within the cavity of polyazapyridinophane. Considerations on nitrate-pyridine interactions”. Crystal Growth & Design 2010, 10, 3418–23.

  • Gozalbes R, Carbajo RJ, Pineda-Lucena A. “Contributions of computational chemistry and biophysical techniques to fragment-based drug discovery”. Curr Med Chem. 2010, 17, 1769-1794.

  • Gozalbes R, Mosulén S, Carbajo RJ, Pineda-Lucena A. “Development and NMR validation of minimal pharmacophore hypotheses for the generation of fragment libraries enriched in heparanase inhibitors”. J Comput Aided Mol Des. 2009, 23, 555-569.

  • Gozalbes R, Barbosa F, Nicolaï E, Horvath D, Froloff N. “Development and validation of a pharmacophore-based QSAR model for the prediction of CNS activity”. ChemMedChem. 2009, 4, 204-209.

  • García-Domenech R, Gálvez J, de Julián-Ortiz JV, Pogliani L.”Some new trends in chemical graph theory”.Chem Rev. 2008, 108, 1127-1169.

  • Marrero-Ponce Y, Meneses-Marcel A, Rivera-Borroto OM, García-Domenech R, de Julián-Ortiz JV, Montero A, Escario JA, Barrio AG, Pereira DM, Nogal JJ, Grau R, Torrens F, Vogel C, Arán VJ. “Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds”. J Comput Aided Mol Des.2008, 22, 523-540.

  • Gozalbes R, Simon L, Froloff N, Sartori E, Monteils C, Baudelle R. “Development and experimental validation of a docking strategy for the generation of kinase-targeted libraries”. J Med Chem. 2008, 51, 3124-3132.

  • Mahmoudi N, de Julián-Ortiz JV, Ciceron L, Gálvez J, Mazier D, Danis M, Derouin F, García-Domenech R. “Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening”. J Antimicrob Chemother. 2006, 57, 489-497.

  • García-Domenech R, de Julián-Ortiz JV, Besalú E. “True prediction of lowest observed adverse effect levels”. Mol Div. 2006, 10, 159-168.

  • Llácer M, Gálvez J, García-Domenech R, Gómez-Lechón MJ, Más-Arcas C, de Julián-Ortiz JV. “Topologicalvirtual screening and pharmacological test of novel cytostatic drugs”. Internet Electron J Mol Des. 2006, 5, 306-319.

  • Anquetin G, Greiner J, Mahmoudi N, Santillana-Hayat M, Gozalbes R, Farhati K, Derouin F, Aubry A, Cambau E, Vierling P. “Design, synthesis and activity against Toxoplasma gondii, Plasmodium spp., and Mycobacterium tuberculosis of new 6-fluoroquinolones”. Eur J Med Chem. 2006, 41, 1478-1493.

  • Mao B, Gozalbes R, Barbosa F, Migeon J, Merrick S, Kamm K, Wong E, Costales C, Shi W, Wu C, Froloff N. “QSAR modeling of in vitro inhibition of cytochrome P450 3A4″. J Chem Inf Model. 2006, 46, 2125-2134.

  • de Julián-Ortiz JV, Besalú E. “Internal Test Sets Studies in a Group of Antimalarials”. Int J. Mol Sci.2006, 456-468.

  • Pla-Quintana A, Roglans A, de Julián-Ortiz JV, Moreno-Mañas M, Parella T, Benet-Buchholz J, Solans X. “Structural analysis of chiral complexes of palladium(o) with 15-membered triolefinic macrocyclic ligands”. Chem – Eur J, 2005, 11, 2689–2697.

  • Rolland C, Gozalbes R, Nicolaï E, Paugam MF, Coussy L, Barbosa F, Horvath D, Revah F. “G-protein-coupledreceptor affinity prediction based on the use of a profiling dataset: QSAR design, synthesis, and experimental validation”. J Med Chem. 2005, 48, 6563-6574.