News

Publications

2017

  • López-Massaguer O, Pinto-Gil K, Sanz F, Amberg A, Anger LT, Stolte M, Ravagli C, Marc P, Pastor M. Generating modelling data from repeat-dose toxicity report. Toxicological Sciences 2017 (accepted, in process) doi:10.1093/toxsci/kfx254
  • Nolte TM, Pinto-Gil K, Hendriks AJ, Pastor M. Quantitative Structure-Activity Relationships for primary aerobic biodegradation of organic chemicals in pristine surface waters: starting points for predicting biodegradation under acclimatization. Environmental Science: Processes & Impacts 2017 (accepted, in process) doi: 10.1039/C7EM00375G
  • Sanz F, Pognan F, Steger-Hartmann T, Díaz C and eTOX (including Pastor M). Legacy data sharing to improve drug safety assessment: the eTOX project Nature Reviews Drug Discovery 2017 doi:10.1038/nrd.2017.177
  • López-Massaguer O, Sanz F, Pastor M. An automated tool for obtaining QSAR-ready series of compounds using semantic web technologies Bioinformatics 2017, doi:10.1093/bioinformatics/btx566
  • Guixà-González R, Albasanz JL, Rodriguez-Espigares I, Pastor M, Sanz F, Martí-Solano M, Manna M, Martinez-Seara H, Hildebrand PW, Martín M, Selent J. Membrane cholesterol access into a G protein-coupled receptor. Nature Communications 2017 Feb 21;8:14505. PMID: 28220900. DOI:10.1038/ncomms14505
  • Nyffeler J, Dolde X, Krebs A, Pinto‑Gil K, Pastor M, Behl M, Waldmann T, Leist M. Combination of multiple neural crest migration assays to identify environmental toxicants from a proof‑of‑concept chemical library Arch Toxicol. 2017 doi:10.1007/s00204-017-1977-y

2016

  • Carbonell P, Lopez O, Amberg A, Pastor M, Sanz F. Hepatotoxicity prediction by systems biology modeling of disturbed metabolic pathways using gene expression data. ALTEX-Altern Anim Ex, 2016 . PMID: 27690270 . DOI: 10.14573/altex.1602071.
  • Muster W, Briggs K, Kleinoeder T, Marc P, Pastor M, Pognan F, Sanz F, Schwab CH, Steger-Hartmann T, Yang C. The eTOX Data- Sharing Project-From Vision to Reality. Int J Toxicol, 2016; 35 (1):82-3; SI JAN-FEB 2016 PMID: 25405742
  • Guixà-González R, Javanainen M, Gómez-Soler M, Cordobilla B, Domingo JC, Sanz F, Pastor M, Ciruela F, Martinez-Seara H, Selent J. Membrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A2A and dopamine D2 receptors. Sci Rep-UK, 2016; 6: 19839 . PMID: 26796668 . DOI: 10.1038/srep19839.

2015

  • Carrió P, Sanz F, Pastor M. Toward a unifying strategy for the structure-based prediction of toxicological endpoints Arch Toxicol. 2015 ;340-5761 doi:10.1007/s00204-015-1618-2
  • Capoferri L, Verkade-Vreeker MC, Buitenhuis D, Commandeur JN, Pastor M, Vermeulen NP, Geerke DP. Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation PLoS One 2015 doi:10.1371/journal.pone.0142232
  • Sanz F, Carrió P, López O, Capoferri L, Kooi DP, Vermeulen NPE, Geerke DP, Montanari F, Ecker GF, Schwab CH, Kleinöder T, Magdziarz T, Pastor M. Integrative modeling strategies for predicting drug toxicities at the eTOX project Mol Informatics. 2015 ;34: 477-84 doi:10.1002/minf.201400193
  • Gallego A, Bonfill M, Cusido RM, Pastor M, Palazon J, Moyano E. Assessing factors that affect the growth of Corylus avellana cell suspension cultures: a statistical approach. In Vitro Cellular and Developmental Biology – Plant 2015 ;51(5):530-8 doi:10.1007/s11627-015-9693-x
  • Hewitt M, Ellison CM, Cronin MT, Pastor M, Steger-Hartmann T, Munoz-Muriendas J, Pognan F, Madden JC. Ensuring Confidence in Predictions: A Scheme to Assess the Scientific Validity of In Silico Models. Advanced Drug Delivery Reviews. 2015; 86: 101-11 PMID: 25794480
  • Kaczor A, Guixa-Gonzalez R, Carrio P, Poso A, Dove S, Pastor M, Selent J. Mol Informatics. 2015 34(4):246–55 doi:10.1002/minf.201400088
  • Carrió P, López O, Sanz F, Pastor M. eTOXlab, an open source modeling framework for implementing predictive models in production environments. J Cheminform. 2015 ; 7: 8. doi:10.1186/s13321-015-0058-6
  • Martí-Solano M, Iglesias A, de Fabritiis G, Sanz F, Brea J, Loza MI, Pastor M, Selent J. Detection of New Biased Agonists for the Serotonin 5-HT2A Receptor: Modeling and Experimental Validation. Mol Pharmacol. 2015 ; 87(4):740-6. PMID: 25661038

2014

  • Martí-Solano M, Sanz F, Pastor M,Selent J A Dynamic View of Molecular Switch Behavior at Serotonin Receptors: Implications for Functional Selectivity Plos ONE. 2014 doi: 10.1371/journal.pone.0109312
  • Selent J, Marti-Solano M, Rodríguez J, Atanes P, Brea J, Castro M, Sanz F, Loza MI, Pastor M. Novel insights on the structural determinants of clozapine and olanzapine multi-target binding profiles. Eur J Med Chem. 2014 ; 77: 91-5 PMID: 24631727
  • Guixà-González R, Rodriguez-Espigares I, Ramírez-Anguita JM, Carrió-Gaspar P, Martinez-Seara H, Giorgino T, Selent J. MEMBPLUGIN: studying membrane complexity in VMD. Bioinformatics. 2014; 30(10): 1478-80 PMID: 24451625
  • Magnani F, Pappas CG, Crook T, Magafa V, Cordopatis P, Ishiguro S, Ohta N, Selent J, Bosnyak S, Jones ES, Gerothanassis IP, Tamura M, Widdop RE, Tzakos AG. Electronic Sculpting of ligand-GPCR subtype selectivity: the case of angiotensin II. ACS Chem Biol. 2014; 9(7): 1420-5 doi: 10.1021/cb500063y
  • Kaczor AA, Makarska-Bialokoz M, Selent J, de la Fuente R, Martí-Solano M, Castro M. Application of BRET for Studying G Protein-Coupled Receptors. Mini-Rev Med Chem, 2014. PMID: 24766382
  • Carrió P, Pinto M, Ecker G, Sanz F, Pastor M. Applicability Domain Analysis (ADAN): A Robust Method for Assessing the Reliability of Drug Property Predictions.J Chem Inf Model. 2014; 54(5): 1500-11 doi: 10.1021/ci500172z
  • Marti-Solano M, Birney E, Bril A, Della Pasqua O, Kitano H, Mons B, Xenarios I, Sanz F. Integrative knowledge management to enhance pharmaceutical R&D. Nat Rev Drug Discov, 2014;13(4): 239-40. PMID: 24687050

2013

  • Cotrina EY, Pinto M, Bosch L, Vila M, Blasi D, Quintana J, Centeno NB, Arsequell G, Planas A, Valencia G. Modulation of the Fibrillogenesis Inhibition Properties of Two Transthyretin Ligands by Halogenation. J Med Chem 2013; 56(22): 9110-21. PMID: 24147937
  • Guixà-González R, Ramírez J, Kaczor AA, Selent J. Simulating g protein-coupled receptors in native-like membranes: from monomers to oligomers. Method Cell Biol 2013; 117: 63-90. PMID: 24143972
  • Azzaoui K, Jacoby E, Senger S, Rodríguez EC, Loza M, Zdrazil B, Pinto M, Williams AJ, de la Torre V, Mestres J, Pastor M, Taboureau O, Rarey M, Chichester C, Petiffer S, Blomberg N, Harland L, Williams-Jones B, Ecker GF. Scientific competency questions as the basis for semantically enriched open pharmacological space development. Drug Discov Today. 2013;18 (17-18):843-52 PMID: 23702085
  • Martí-Solano M, Guixà-González R, Sanz F, Pastor M, Selent J. Novel Insights into Biased Agonism at G Protein-Coupled Receptors and their Potential for Drug Design. Curr Pharm Des 2013;19(28):5156-66 PMID: 23621547
  • Cases M, Pastor M, Sanz F. The eTOX Library of Public Resources for in Silico Toxicity Prediction. Mol Inf, 2013; 32: 24–35. DOI: 10.1002/minf.201200099.
  • Jabeen I, Wetwitayaklung P, Chiba P, Pastor M, Ecker GF. 2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3,4b][1,4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein J Comput Aided Mol Des 2013;27(2):161-71 PMID: 23400406
  • Sadiq SK, Guixa-Gonzalez R, Dainese E, Pastor M, De Fabritiis G, Selent J. Molecular modeling and simulation of membrane lipid-mediated effects on GPCRs. Curr Med Chem 2013;20(1):22-38.PMID: 23151000
  • Selent J, Kaczor AA, Guixà-González R, Carrió P, Pastor M, Obiol-Pardo C. Rational design of the survivin/CDK4 complex by combining protein–protein docking and molecular dynamics simulations. J Mol Mod 2013;19(4):1507-14 PMID: 23263360

2012

  • Oddi S, Dainese E, Sandiford S, Fezza F, Lanuti M, Chiurchiù V, Totaro A, Catanzaro G, Barcaroli D, De Laurenzi V, Centonze D, Mukhopadhyay S, Selent J, Howlett AC, Maccarrone M. Effects of palmitoylation of Cys(415) in helix 8 of the CB(1) cannabinoid receptor on membrane localization and signalling. Br J Pharmacol. 2012 165(8):2635-51 PMID: 21895628
  • Bruno A, Costantino G, Fabritiis G, Pastor M, Selent M. Membrane-Sensitive Conformational States of Helix 8 in the Metabotropic Glu2 Receptor, a Class C GPCR PLoS ONE 2012 (open access)
  • Kaczor AA, Guixà-González R, Carrió P, Obiol-Pardo C, Pastor M, Selent J. Fractal dimension as a measure of surface roughness of G protein-coupled receptors: implications for structure and function. J Mol Model 2012; 18: 4465-75 PMID: 22643967
  • Fernández-Mariño AI, Porras C, González-Rodríguez P, Selent J, Pastor M, Ureña J, Castellano J, Valverde MA, Fernández-Fernández JM. Tungstate activates BK channels in a β subunit- and Mg2+-dependent manner: relevance for arterial vasodilation. Cardiovasc Res 2012; 1;95(1):29-38. PMID: 22473360
  • Briggs K, Cases M, Heard DJ, Pastor M, Pognan F, Sanz F, Schwab CH, Steger-Hartmann T, Sutter A, Watson DK, Wichard JD. Inroads to Predict In Vivo Toxicology. An Introduction to the eTOX Project. Int J Mol Sci 2012; 13(3): 3820-46; doi:10.3390/ijms13033820 (open access)
  • Guixa-Gonzalez R. Bruno A, Martí Solano M, Selent J. Crosstalk within GPCR heteromers in Schizophrenia and Parkinson’s disease: physical or just functional? Curr Med Chem 2012 ;19 :1119-34. PMID: 22300049

2011

  • Selent J, Kaczor AA. Oligomerization of G protein-coupled receptors: biochemical and biophysical methods. Curr Med Chem 2011; 18(30):4606-34. PMID: 21864280
  • Selent J, Kaczor AA. Oligomerization of G protein-coupled receptors: computational methods. Curr Med Chem 2011 ;18(30): 4588-605. PMID: 21864281
  • Blasi D, Pinto M, Nieto J, Arsequell G, Valencia G, Planas A, Centeno NB, Quintana J. Drug discovery targeted at transthyretin cardiac amyloidosis: rational design, synthesis, and biological activity of new transthyretin amyloid inhibitors. Amyloid, 2011;18 Suppl 1:55-57. PMID: 21838431.
  • Pinto M, Blasi D, Nieto J, Arsequell G, Valencia G, Planas A, Quintana J, Centeno NB. Ligand-binding properties of human transthyretin. Amyloid, 2011;18 Suppl 1:46-9. PMID: 21838430 . DOI: 1,433.
  • Jung C, Gené GG, Tomás M, Plata C, Selent J, Pastor M, Fandos C, Senti M, Lucas G, Elosua R, Valverde MA. A gain-of-function SNP in TRPC4 cation channel protects against myocardial infarction. Cardiovasc Res. 2011; 91(3): 465-71. PMID: 21427121
  • Obiol-Pardo C. López L, Pastor M, and Selent J. Progress in the structural prediction of G protein-coupled receptors: D3 receptor in complex with eticlopride. Proteins 2011; 79(6): 1695-703. PMID: 21491496
  • Blasi D, Arsequell A, Valencia G, Nieto J, Planas A, Pinto M, Centeno NB, Abad-Zapatero C, Quintana J. Retrospective Mapping of SAR Data for TTR Protein in Chemico-Biological Space Using Ligand Efficiency Indices as a Guide to Drug Discovery Strategies. Molecular Informatics, 2011. 30(2-3):161-167 DOI: 10.1002/minf.201000157.
  • Obiol-Pardo C, Gomis-Tena J, Sanz F, Saiz J, Pastor M. A Multiscale Simulation System for the Prediction of Drug-Induced Cardiotoxicity. J Chem Inf Model 2011; 51(2): 483-92. PMID: 21250697

2010

  • Selent J, Sanz F, Pastor M, Fabritiis G. Induced effects of sodium ions binding on dopaminergic G-protein coupled receptors. PLOS Computational Biology 2010; 6: pii:e1000884. PMID: 20711351
  • Novensa L, Selent J, Pastor M, Sandberg K, Heras M, Dantas AP. Equine estrogens impair nitric oxide production and endothelial nitric oxide synthase transcription in human endothelial cells compared with the natural 17beta-Estradiol. Hypertension 2010; 56: 405-11PMID: 20606108
  • López L, Selent J, Ortega R, Masaguer CF, Domínguez E, Areias F, Brea J, Loza MI, Sanz F and Pastor M. Synthesis, 3D-QSAR and structural modeling of benzolactam derivatives with binding affinity for the D2 and D3 receptors ChemMedChem 2010; 5:1300-17PMID: 20544783
  • Selent J, Bauer-Mehren A, López L, Loza MI, Sanz F, Pastor M. A novel multilevel statistical method for the study of the relationships between multireceptorial binding affinity profiles and in vivo endpoints. Mol Pharmacol 2010; 77(2):149-58 PMID: 19903829

2009

  • Ortega R, Raviña E, Masaguer CF, Areias F, Brea J, Loza MI, López L, Selent J, Pastor M, Sanz F. Synthesis, Binding Affinity and SAR of New Benzolactam Derivatives as Dopamine D3 Receptor Ligands. Biorg Med Chem Lett. 2009; 19: 1773-8. PMID: 19217777
  • Mairal T, Nieto J, Pinto M, Almeida MR, Gales L, Ballesteros A, Barluenga J, Pérez JJ, Vázquez JT, Centeno NB, Saraiva MJ, Damas AM, Planas A, Arsequell G, Valencia G. Iodine Atoms: A New Molecular Feature for the Design of Potent Transthyretin Fibrillogenesis Inhibitors. PLoS ONE. 2009 4:e4124. PMID: 19125186
  • Fontaine F, Cross S, Plasencia G, Pastor M, Zamora I. SHOP: A Method for Structure-Based Fragment and Scaffold Hopping. Chem Med Chem. 2009; 4: 427-39. PMID: 19152365
  • Durán A, Zamora I, Pastor M. Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening. J Chem Inf Mod. 2009; 49: 2129-38. PMID: 19728739

2008

  • Aranda R, Villalba K, Ravina E, Masaguer C, Brea J, Areias F, Domínguez E, Selent J, Lopez L, Sanz F, Pastor M, Loza M. Synthesis, Binding Affinity, and Molecular Docking Analysis of New Benzofuranone Derivatives as Potential Antipsychotics. J Med Chem. 2008; 51: 6085-94. PMID: 18783204
  • Durán A, Comesaña G, Pastor M. Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in molecular interaction fields. J Chem Inf Model. 2008; 48: 1813-23. PMID: 18693718
  • Selent J, López L, Sanz F, Pastor M. Multi-Receptor Binding Profile of Clozapine and Olanzapine: A Structural Study Based on the New beta(2) Adrenergic Receptor Template. Chem Med Chem. 2008; 3: 1194-8. PMID: 18465762
  • Marrugat J, López-López JR, Heras M, Tamargo J, Valverde M, Executive members of the network HERACLES. La red cardiovascular HERACLES. Rev Esp Cardiol. 2008; 61: 66-75. PMID: 18221693

2007

  • Dezi C, Brea J, Alvarado M, Raviña E, Masaguer CF, Loza MI, Sanz F, Pastor M. Multi-structure 3D-QSAR studies on a series of conformationally constrained butyrophenones docked into a new homology model of the 5-HT2A receptor. Journal of Medicinal Chemistry. 2007;50(14):3242-55. PMID: 17579386

Latest congress communications

  • Obiol-Pardo C, López L, Pastor M, Selent J. Structure-based drug design: How accurately can we model G protein-coupled receptor complexes? The Modern Techniques for Drug Design Purposes. 2011 October 4th, Warsaw, Poland.
  • Obiol-Pardo C, López L, Pastor M, Selent J. Successful prediction of G protein-coupled receptors: The eticlopride D3 receptor complex. CCG/MOE European User Group Meeting 2011, September 27th, Barcelona, Spain.
  • Obiol-Pardo C, López L, Pastor M, Selent J. Progresses and Challenges in the Prediction of GPCRs: D3 Receptor in Complex with Eticlopride. Membrane Proteins: Structure and Function, Oxford, England, 6-8 April 2011.
  • Kaczor AA, Carrió P, Guixá R, Obiol-Pardo C, Selent J, Pastor M. A Novel Approach For Predicting GPCR Oligomerization Based on Classical Protein-Protein Docking and Surface Roughness. Membrane Proteins: Structure and Function, Oxford, England, 6-8 April 2011.
  • Kaczor AA, Carrió P, Guixá R, Obiol-Pardo C, Pastor M, Selent J. Fractal Properties of GPCRs – Part I. Analysis of Surface Roughness. Membrane Proteins: Structure and Function, Oxford, England, 6-8 April 2011.
  • Kaczor AA, Carrió P, Guixá R, Obiol-Pardo C, Pastor M, Selent J. Fractal Properties of GPCRs – Part II. Identification of Classical and Novel Binding Sites. Membrane Proteins: Structure and Function, Oxford, England, 6-8 April 2011.
  • Kaczor AA, Carrió P, Guixá R, Obiol-Pardo C, Pastor M, Selent J. Fractal Properties of GPCRs – Part III. Is the Oligomerization Interface Smooth or Rough? Membrane Proteins: Structure and Function, Oxford, England, 6-8 April 2011.
  • Bruno A, Costantino G, Pastor M, Selent J. Effect of Membrane Composition on the Heterodimer mGluR2-5-HT2A Functionality and its Monomeric Subunits, Medicinal Chemistry in Drug Discovery: the Pharma Perspective. Summer School, San Lorenzo de el Escorial, Madrid, Spain, 26-29 June 2011.
  • Kaczor AA, Guixá R, Carrió P, Obiol-Pardo C, Pastor M, Selent J. Application of Fractal Dimension for Identification of Ligand-Protein Binding Interfaces: a Methodological Study. IV Konwersatorium Chemii Medycznej, Lublin, Poland, 8-10 September 2011.
  • Selent J, Sanz F, Pastor M, De Fabritiis G. Sodium ions toggle the rotamer switch in sodium-sensitive dopaminergic G-protein coupled receptors, 28th Camerino-Cyprus-Noordwijkerhout Symposium. “Trekking through Receptor Chemistry”, May 16-20, 2010, Camerino, Italy.
  • Selent J, Pastor M, and Dantas, AP. Molecular modelling studies: effect of equine and naturally occurring estrogens on NO production. Jornadas Científicas HERACLES, 28-29 January 2010, Valencia, Spain.
  • Selent J, Sanz F, Pastor M, De Fabritiis G. Molecular simulation of the sodium-induced allosteric effect in G-protein coupled receptors.Computational life sciences seminar, Pharmacy Centre, 25 November 2009, University of Vienna, Vienna, Austria.
  • Selent J, Sanz F, Pastor M, De Fabritiis G. Accelerated molecular dynamics simulations in the microseconds timescale: An application to sodium-sensitive G protein-coupled receptors. Expanding the frontiers of molecular dynamics simulations in biology, Joint BSC – IRB Barcelona Conference, 23-25 November 2009, Barcelona, Spain,
  • Panel discussion: Stark H (Chair), Pande V, de Graaf Ch, Selent J, From structure to function: scopes and limitations of structural investigation. GPCR conference, October 29 –30, 2009 Berlin, Germany.
  • Selent J, De Fabritiis G, Sanz F and Pastor M. Molecular simulation of sodium ions at their allosteric binding sites in the dopaminergic D2 receptor. Annual International Meeting of the MGMS & Annual Molecular Modelling Workshop. September 7-11 2009
  • Selent J, López L, Bauer-Mehren A, Fernández C, Loza MI, Sanz F, Pastor M. Integrated Approach for the Multireceptorial Design of Antipsychotic Agents. XXth International Symposium on Medicinal Chemistry, August 31-September 4, 2008, Vienna, Austria (oral communication).
  • Selent J, López L, Pastor M. Multi-Receptor Profiling of Antipsychotic Drugs: A Structural Study Based on the  New beta2-Adrenergic Receptor Template. 22nd Darmstädter Molecular Modelling Workshop, April 29 – 30, 2008, Erlangen, Germany (oral communication).
  • Bauer-Mehren A, Selent J, López L, Sanz F, Pastor M. Compounds Combination of direct and indirect approaches to study the D2/5-HT2A selectivity of antipsychotic drugs. 22nd Darmstädter Molecular Modelling Workshop, April 29 – 30, 2008, Erlangen, Germany.
  • Selent J, López L, Sanz F and Pastor M. In silico Multi-Receptor Profiling of Antipsychotic Drugs. III Congreso de la Sociedad española de Farmacogenética y Farmacogenómica, November 15 – 17, 2007, Santiago de Compostela, Spain (oral communication)
  • Selent J, López L, Pastor M. Multi-Receptor Profile of Atypical Antipsychotic Compounds. Chemical Computing Group, October 8 – 9, 2007, Berlin, Germany.