Scientific articles

Here is a list of some of our most representative previous articles. If you wish a copy of any of them or additional information on any of these works, please do not hesitate to contact us.

  • Gozalbes R, De Julián-Ortiz JV. “Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation”. International Journal of Quantitative Structure-Property Relationships. 2018, 3. 1-24.
  • Gómez-Ganau S, De Julián-Ortiz JV, Gozalbes R. “Recent advances in computational approaches for designing potential anti-alzheimer’s agents”. Springer Book “Computational Modeling of Drugs Against Alzheimer’s Disease”. 2018, Chapter 2, Pages 25-59 (Series: Neuromethods, Kunal Roy (ed.), Vol. 132, ISBN 978-1-4939-7404-7).
  • De Julián-Ortiz JV, Gozalbes R, Besalú E. “Discriminating drug-like compounds by partition trees with quantum similarity indices and graph invariants”. Curr Pharm Des. 2016, 22, 5179-5195.
  • Goya-Jorge E, Rayar AM, Barigye SJ, Jorge Rodríguez ME, Sylla-Iyarreta Veitía M. “Development of an in silico model of DPPH• Free radical scavenging capacity: prediction of antioxidant activity of coumarin type compounds. Int J Mol Sci.  2016, 17, pii: E881.
  • De Julián-Ortiz JV, Verdejo B, Polo V, Besalú E, García-España E. “Molecular rearrangement of an aza-scorpiand macrocycle induced by pH: a computational study”. Int J Mol Sci. 2016, 17, pii: E1131.
  • Herrero A, Pinto A, Colón-Bolea P, Casar B, Jones M, Agudo-Ibáñez L, Vidal R, Tenbaum SP, Nuciforo P, Valdizán EM, Horvath Z, Orfi L, Pineda-Lucena A, Bony E, Keri G, Rivas G, Pazos A, Gozalbes R, Palmer HG, Hurlstone A, Crespo P. “Small Molecule Inhibition of ERK Dimerization Prevents Tumorigenesis by RAS-ERK Pathway Oncogenes”. Cancer Cell. 2015, 28, 170-182.
  • De Julian-Ortiz JV, Zanni R, Galvez-Llompart M, Garcia-Domenech R. “The prediction of human intestinal absorption based on the molecular structure”. Curr Drug Metab. 2014, 15, 380-388.
  • Gozalbes R, Mosulén S, Carbajo RJ, Pineda-Lucena, A. “Hit identification of novel heparanase inhibitors by structure- and ligand-based approaches”. Bioorg Med Chem. 2013, 21, 1944-1951.
  • García-Domenech R, Zanni R, Galvez-Llompart M, de Julián-Ortiz JV.“Modeling anti-allergic natural compounds by molecular topology”. Comb Chem High Throughput Screen. 2013, 16, 628-635.
  • 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.