SCIENTIFIC ARTICLES

Talavera-Cortés, D., Carpio, L. E., Serrano-Candelas, P., Lafita, C., Marti, M. J. T., Baeza-Serrano, Á., Granell, P., Gozalbes, R. and Serrano-Candelas, E. “Computational Characterisation of Sulphate-Reducing Bacteria Inhibitors to Overcome Methanogenic Competence and Optimise Green Biogas Production”.

Proaño-Pérez, E., Serrano-Candelas, E., Guerrero, M., Gómez-Peregrina, D., Llorens, C., Soriano, B., Gámez-Valero, A., Herrero-Lorenzo, M., Martí, E., Serrano, C. and Martin, M. “MITF regulates autophagy and extracellular vesicle cargo in gastrointestinal stromal tumors”.

López-Pascual, E., Moreno-Torres, M., Moro, E., Rapisarda, A., Ortega-Vallbona, R., Serrano-Candelas, E., Gozalbes, R., Jover, R. and Castell, J.V. “Ontogeny of drug-induced fatty liver disease (DIFLD): from key initiating events to disease phenotypes”.

Moreno-Torres, M., López-Pascual, E., Moro, E., Rapisarda, A., Lindeman, B., Verhoeven, A., Luechtefeld, T., Serrano-Candelas, E., Dirven, H., Vinken, M. and Castell, J.V. “Unravelling drug-induced hepatic steatosis: Clinical sub-phenotypes, outcome prediction, and identification of high-concern drugs and hazardous chemical attributes”.

Bissoli, G., Palomino-Schätzlein, M., Planes, MD., Renard, J., Krätschmer, T., Silva-Dias, C., González-Bermúdez, MR., Lozano-Juste, J., Liu, L., Wang, G., Bueso, E. “Prediction of Germination in Aged Seeds and Identification of New Seed Viability Biomarkers Using NMR Metabolomics”.

Ortega-Vallbona, R., Talavera-Cortés, D., Carpio, L.E., Palacio, J.C., Roncaglioni, A., De Lomana, M.G., Gadaleta, D., Benfenati, E., Gozalbes, R. and Serrano-Candelas, E. “DockTox: Targeting Molecular Initiating Events in Organ Toxicity through Molecular Docking”.

Vallés-Pardo, J. L., Serrano-Candelas, E., Goya-Jorge, A., Moncho, S., Crespo, M., Macmillan, D. S., & Gozalbes, R. “GenoITS: Implementation of an Integrated Testing Strategy workflow for genotoxicity using QSAR-based tools”.

Lambert R, Serrano Candelas E, Aparicio P, Murphy A, Gozalbes R, Fearnhead HO. “Drug-induced cytotoxicity prediction in muscle cells, an application of the Cell Painting assay”.

Moncho, S., Llobet-Mut, Á., Serrano-Candelas, E., Gozalbes, R. “Assessing the Toxicity of Quantum Dots in Healthy and Tumoral Cells with ProtoNANO, a Platform of Nano-QSAR Models to Predict the Toxicity of Inorganic Nanomaterials”.

Macmillan, D.S., Ambure, P., Aranda, V., Bayona, Y., Bonderovic, V., Dawick, J., Fabre, N., Fischer, S., Hodges, G., Llobet-Mut, Á. and Loisel-Joubert, S. “Addressing the challenges of acute fish toxicity hazard classification using a non-animal defined approach”.

Ortega-Vallbona, R., Johansson, L., Carpio, L. E., Serrano-Candelas, E., Mahdizadeh, S. J., Fearnhead, H., Gozalbes, R., Eriksson, L. A. “Computational Characterization of the Interaction of CARD Domains in the Apoptosome”.

Ortega-Vallbona, R.; Palomino-Schätzlein, M.; Tolosa, L.; Benfenati, E.; Ecker, G.F.; Gozalbes, R.; Serrano-Candelas, E. “Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study”.

Moncho S, Serrano-Candelas E, De Julián-Ortiz JV, Gozalbes R.“A review on the structural characterization of nanomaterials for nano-QSAR models”.

Carpio L E, Olivares M, Benítez-Paez A, Serrano-Candelas E, Barigye S J, Sanz Y, Gozalbes R “Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)”.

Ortega-Vallbona R, Méndez R, Tolosa, L, Escher S E, Castell J V, Gozalbes R, Serrano Candelas, E. “Uncovering the toxicity mechanisms of a series of carboxylic acids in liver cells through computational and experimental approaches”.

Geci R, Gadaleta D, García de Lomana M, Ortega-Vallbona R, Colombo E, Serrano-Candelas E, Paini A, Kuepfer L, Schaller S. “Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans”.

Lamouroux A, Tournier M, Iaculli D, Caufriez A, Rusiecka OM, Martin C, Bes V, Carpio LE, Girardin Y, Loris R, Tabernilla A, Molica F, Gozalbes R, Mayán MD, Vinken M, Kwak BR, Ballet S. “Structure-Based Design and Synthesis of Stapled ¹⁰Panx1 Analogues for Use in Cardiovascular Inflammatory Diseases”.

Bhat-Ambure J, Ambure P, Serrano-Candelas E, Galiana-Roselló C, Gil-Martínez A, Guerrero M, Martin M, González-García J, García-España E, Gozalbes R “G4-QuadScreen: A Computational Tool for Identifying Multi-Target-Directed Anticancer Leads against G-Quadruplex DNA”.

Tolosa J, Serrano-Candelas E, Vallés-Pardo J L, Goya A, Moncho S, Gozalbes R, Palomino-Schätzlein M. “MicotoXilico: an interactive database to Predict Mutagenicity, Genotoxicity, and carcinogenicity of mycotoxins”

Serrano-Candelas E, Carpio L E, Gozalbes R. “Computational Modeling of DYRK1A Inhibitors as Potential Anti-Alzheimer Agents”

Gozalbes R, De Julián-Ortiz JV. “Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation”

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”.  (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”

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”.

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”.

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”

De Julian-Ortiz JV, Zanni R, Galvez-Llompart M, Garcia-Domenech R.  “The prediction of human intestinal absorption based on the molecular structure”.

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

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

Bushuev Y, Sastre G, de Julián-Ortiz, Gálvez J. «Water-hydrophobic zeolite systems». J. Phys. Chem. C

Gozalbes R, Pineda-Lucena A. «Small molecule databases and chemical descriptors useful in chemoinformatics: an overview». Comb Chem High Throughput Screen

Gozalbes R, Jacewicz M, Annand R, Tsaioun K, Pineda-Lucena A. «QSAR-based permeability model for drug-like compounds». Bioorg Med Chem

Gozalbes R, Pineda-Lucena A. «QSAR-based solubility model for drug-like compounds». Bioorg Med Chem

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

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

Gozalbes R, Carbajo RJ, Pineda-Lucena A. «Contributions of computational chemistry and biophysical techniques to fragment-based drug discovery». Curr Med Chem

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

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

García-Domenech R, Gálvez J, de Julián-Ortiz JV, Pogliani L.»Some new trends in chemical graph theory». Chem Rev

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

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

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

García-Domenech R, de Julián-Ortiz JV, Besalú E. «True prediction of lowest observed adverse effect levels». Mol Div

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

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

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

De Julián-Ortiz JV, Besalú E. «Internal Test Sets Studies in a Group of Antimalarials». Int J. Mol Sci

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

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