Publications

2026

Luijten M, Herzler M, Affourtit F, Allen D, Ashraf MW, Ball N, Berggren E, Berndt S, Billat PA, Cöllen E, Colbourne JK, Corvaro M, Currie RA, Diemar MG, Dirven H, Dreser N, Escher SE, Gardner I, Gozalbes R, Hahn S, Heiland A, Hempt C, Hendriks G, Henschel O, Husoy T, Islam B, Jensen KA, Kamp H, Karakitsios S, Kass GEN, Kumar V, Landsiedel R, Loret T, Lundquist P, Mahony C, Marx-Stoelting P, Moné M, Ottenbros I, Ouédraogo G, Pastor M, Sachana M, Schmeisser S, Scholz S, Schütte K, Sullivan K, Tangianu S, Tristram A, Turner J, Vinken M, Vlaanderen J, van de Water B, White A, Leist M. Stakeholder input towards further refinement and consolidation of the alternative safety profiling algorithm (ASPA) for next generation risk assessment (NGRA). ALTEX, 2026. doi.org/10.14573/altex.2603121 Cronin MTD, Basiri H, Belfield SJ, Chavan S, Chrysochoou G, Enoch SJ, Firman JW, Gomatam A, Hardy B, Helmke PS, Madden JC, Maran U, March-Vila E, Nikolov NG, Pastor M, Piir G, Popelier PLA, Sild S, Smajić A, Spînu N and Wedebye EB. The Findable, Accessible, Interoperable, Reusable (FAIR) Lite Principles to ensure utility of computational toxicology models. ALTEX, 2026 43(2):215-227. doi.org/10.14573/altex.2502021

2025

Rodríguez-Belenguer P, Amberg A, Bringezu F, Frericks M, Hemmerich J, Monecke P, Oberhauser N, Trairatphisan P, Pastor M. A Simple Framework for Collaborative Development of Predictive Models Trained on Proprietary Data. Journal of Chemical Information and Modeling, 2025 65(23):12764-74. doi.org/10.1021/acs.jcim.5c02068 Leist M, Tangianu S, Affourtit F, Braakhuis H, Colbourne J, Cöllen E, Dreser N, Escher SE, Gardner I, Hahn S, Hardy B, Herzler M, Islam B, Kamp H, Magel V, Marx-Stoelting P, Moné MJ, Lundquist P, Ottenbros I, Ouedraogo G, Pallocca G, van de Water B, Vinken M, White A, Pastor M, Luijten M. An Alternative Safety Profiling Algorithm (ASPA) to transform next generation risk assessment into a structured and transparent process. ALTEX, 2025. doi.org/10.14573/altex.2509081 Belfield SJ, Basiri H, Chavan S, Chrysochoou G, Enoch SJ, Firman JW, Gomatam A, Hardy B, Helmke PS, Madden JC, Maran U, March-Vila E, Nikolov NG, Pastor M, Piir G, Sild S, Smajić A, Spînu N, Wedebye EB, Cronin MTD. Moving towards making (quantitative) structure-activity relationships ((Q)SARs) for toxicity-related endpoints findable, accessible, interoperable and reusable (FAIR) ALTEX, 2025. doi.org/10.14573/altex.2411161 Kopańska K, Cabrera A, Pastor M. TOXTRUST: a tool leveraging the Dempster-Shafer Theory for robust integration of NAM results in decision-making considering uncertainty. NAM Journal, 2025,1. doi.org/10.1016/j.namjnl.2025.100043 Rodríguez-Belenguer P, Soria-Olivas E, Pastor M. StreamChol: a web-based application for predicting cholestasis. Journal of Cheminformatics, 2025. doi.org/10.1186/s13321-024-00943-9

2024

Rodríguez-Belenguer P, Piñana JL, Sánchez-Montañés M, Soria-Olivas E, Martínez-Sober M, Serrano-López AJ. A machine learning approach to identify groups of patients with hematological malignant disorders. Comput Methods Programs Biomed, 2024 , doi.org/10.1016/j.cmpb.2024.108011 Mortier P, Amigo F, Bhargav M. Conde S, Ferrer M, Flygare O, Kizilaslan B, Latorre Moreno L, Leis A, Mayer MA, Pérez-Sola V, Portillo-Van Diest A, Ramírez-Anguita JM, Sanz F, Vilagut G, Alonso J, Mehlum L, Arensman E, Bjureberg J, Pastor M, Qin P. Developing a clinical decision support system software prototype that assists in the management of patients with self-harm in the emergency department: protocol of the PERMANENS project. BMC Psychiatry 2024 24, 220. doi.org/10.1186/s12888-024-05659-6

2023

Rodríguez-Belenguer P, March-Vila E, Pastor M, Mangas-Sanjuan V, Soria-Olivas E. Usage of model combination in computational toxicology. Toxicology Letters, 2023. doi.org/10.1016/j.toxlet.2023.10.013 Rodríguez-Belenguer P, Mangas-Sanjuan V, Soria-Olivas E, and Pastor M. Integrating Mechanistic and Toxicokinetic Information in Predictive Models of Cholestasis. J Chem Inf Mod, 2023. doi.org/10.1021/acs.jcim.3c00945 Olivier J. M. Béquignon, Jose C. Gómez-Tamayo, Eelke B. Lenselink, Steven Wink, Steven Hiemstra, Chi Chung Lam, Domenico Gadaleta, Alessandra Roncaglioni, Ulf Norinder, Bob van de Water, Manuel Pastor, and Gerard J. P. van Westen. Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells. J Chem Inf Mod, 2023. doi.org/10.1021/acs.jcim.3c00220 Kopańska K, Rodríguez-Belenguer P, Llopis-Lorente J, Trenor B, Saiz J, Pastor M. Uncertainty assessment of proarrhythmia predictions derived from multi-level in silico models. Arch Toxicol, 2023. doi.org/10.1007/s00204-023-03557-6 Sanz F, Pognan F et al. (including Pastor M). eTRANSAFE: data science to empower translational safety assessment. Nat Rev Drug Discov, 2023. doi.org/10.1038/d41573-023-00099-5 Rodríguez-Belenguer P, Kopańska K, Llopis-Lorente J, Trenor B, Saiz J, Pastor M. Application of machine learning to improve the efficiency of electrophysiological simulations used for the prediction of drug-induced ventricular arrhythmia. Comput Methods Programs Biomed, 2023; 230: 107345. doi.org/10.1016/j.cmpb.2023.107345 March-Vila E, Ferretti G, Terricabras E, Ardao I, Brea JM, Varela MJ, Arana Á, Rubiolo JA, Sanz F, Loza MI, Sánchez L, Alonso H, Pastor M. A continuous in silico learning strategy to identify safety liabilities in compounds used in the leather and textile industry. Arch Toxicol, 2023; 97:1091-1111. doi.org/10.1007/s00204-023-03459-7 Cronin M. T, Belfield S, Briggs K. A, Enoch S, Firman J, Frericks M, Garrard C, Maccallum P, Madden J, Pastor M, Sanz F, Soininen I, Sousoni, D. Making in silico predictive models for toxicology FAIR. Regul Toxicol Pharmacol, 2023, 105385. doi.org/10.1016/j.yrtph.2023.105385

2022

Pastor M, Sanz F, Bringezu F. Development of In Silico Methods for Toxicity Prediction in Collaboration Between Academia and the Pharmaceutical Industry. Methods mol biol 2022;2425:119-131. doi.org/10.1007/978-1-0716-1960-5_5

2021

Bringezu F, Pastor M, Gomez-Tamayo JC. Ensemble prediction of mitochondrial toxicity using machine learning technology. Computational toxicology, 2021; 100189. doi.org/10.1016/j.comtox.2021.100189 Pastor M, Gomez-Tamayo JC, Sanz F. Flame: an open source framework for model development, hosting, and usage in production environments. J Cheminform 2021;13,31.doi.org/10.1186/s13321-021-00509-z Pognan F, Steger-Hartmann T, Díaz C, Blomberg N, Bringezu F, Briggs K, Callegaro G, Capella-Gutierrez S, Centeno E, Corvi J, Drew P, Drewe WC, Fernández JM, Furlong LI, Guney E, Kors JA, Mayer MA, Pastor M, Piñero J, Ramírez-Anguita JM, Ronzano F, Rowell P, Saüch-Pitarch J, Valencia A, van de Water B, van der Lei J, van Mulligen E, Sanz F. The eTRANSAFE Project on Translational Safety Assessment through Integrative Knowledge Management: Achievements and Perspectives. Pharmaceuticals. 2021; 14(3):237. doi.org/10.3390/ph14030237

2020

Krebs A, Barbara M. van Vugt-Lussenburg A. et al. (including PastorM) The EU-ToxRisk method documentation, data processing and chemical testing pipeline for the regulatory use of new approach methods Arch Toxicol. 2020 doi:10.1007/s00204-020-02802-6 Rovida C, Barton-Maclaren T, Benfenati E, Caloni F, Chandrasekera C, Chesne C, Cronin M, De Knecht J, Dietrich D, Escher S, Fitzpatrick S, Flannery B, Herzler M, Hougaard Bennekou S, Hubesch B, Kamp H, Kisitu J, Kleinstreuer N, Kovarich S, Leist M, Maertens A, Nugent K, Pallocca G, Pastor M, Patlewicz G, Pavan M, Presgrave O, Smirnova L, Schwarz M, Yamada T, Hartung T. Internationalization of read-across as a validated new approach method (NAM) for regulatory toxicology. ALTEX 2020 PMID: 32369604 DOI: 10.14573/altex.1912181 Krebs A, Nyffeler J, Karreman C, Schmidt BZ, Kappenberg F, Mellert J, Pallocca G, Pastor M, Rahnenführer J, Leist M. Determination of benchmark concentrations and their statistical uncertainty for cytotoxicity test data and functional in vitro assays. ALTEX, 2020 37 (1): 155-163. PMID: 31833558 DOI: 10.14573/altex.1912021.

2019

Escher SE, Kamp H, Bennekou SH, Bitsch A, Fisher C, Graepel R, Hengstler JG, Herzler M, Knight D, Leist M, Norinder U, Ouédraogo G, Pastor M, Stuard S, White A, Zdrazil B, van de Water B, Kroese D. Towards grouping concepts based on new approach methodologies in chemical hazard assessment: the read-across approach of the EU-ToxRisk project. Arch Toxicol, 2019 93(12): 3643-3667. PMID: 31781791 DOI: 10.1007/s00204-019-02591-7 Llopis J, Cano J, Gomis-Tena J, Romero L, Sanz F, Pastor M, Trenor B, Saiz J. In silico assay for preclinical assessment of drug proarrhythmicity. J Pharmacol Toxicol Methods 2019 99: 106595. PMID: 31962986 DOI: 10.1016/j.vascn.2019.05.106 Radchenko T, Fontaine F, Morettoni L, Zamora I. Software-aided workflow for predicting protease-specific cleavage sites using physicochemical properties of the natural and unnatural amino acids in peptide-based drug discovery. PLoS One 2019 14(1): e0199270. PMID: 30620739 DOI: 10.1371/journal.pone. 0199270

2018

Pastor M, Quintana J, Sanz F. Development of an Infrastructure for the Prediction of Biological Endpoints in Industrial Environments. Lessons Learned at the eTOX Project. Front. Pharmacol. 2018 doi:doi.org/10.3389/fphar.2018.01147 Romero L, Cano J, Gomis-Tena J, Trenor B, Sanz F, Pastor M, Saiz J. In Silico QT and APD Prolongation Assay for Early Screening of Drug-Induced Proarrhythmic Risk. J Chem Inf Mod 2018 58(4):867-78 doi:10.1021/acs.jcim.7b00440 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 reports Toxicological Sciences 2018 162;1:287-300 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. Environ. Sci.: Processes Impacts 2018 20:157-70 doi: 10.1039/C7EM00375G Delp J, Gutbier S, Klima S, Hoelting L, Pinto-Gil K, Hsieh J, Aichem M, Klein K, Schreiber F, Tice RR, Pastor M, Behl M, Leist M. A high-throughput approach to identify specific neurotoxicants/ developmental toxicants in human neuronal cell function assays. ALTEX 2018 35(2):235-53 doi: 10.14573/altex.1712182 López-Massaguer O, Sanz F, Pastor M. An automated tool for obtaining QSAR-ready series of compounds using semantic web technologies Bioinformatics 2018 34;1:131–3 doi:10.1093/bioinformatics/btx566

2017

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 Rev Drug Discov 2017 16:811–2 doi:10.1038/nrd.2017.177 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 91;11:3613–32 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 Cell Dev Biol 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. Adv Drug Deliv Rev 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. J Med Chem. 2007;50(14):3242-55. PMID: 17579386

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ASPIS Open Symposium 2024. Copenhagen, Denmark, September 2024 Poster, NAMASTOX: a computational tool supporting the use of NGRA workflows. ASPIS Open Symposium 2024. Copenhagen, Denmark, September 2024. Poster, Bridging uncertainty analysis with NGRA workflows through computational tools. EUROTOX 2024. Copenhagen, Denmark, September 2024. Poster, Use of model ensembles to fill labelling gaps for compounds used in Leather and Textile Industry. General Assembly of RISK HUNT3R project. Egmond, Netherlands, June 2024.Poster, Uncertainty assessment of in vitro biokinetics predictions derived from VIVD models. EUROTOX 2023. Ljubljana, Slovenia, September 2023.Poster,Evaluating the impact of molecular properties and structural pharmacokinetic models for predicting cholestasis. ASPIS Open Symposium 2023. Ljubljana, Slovenia, September 2023. Poster, Implementation of interactive uncertainty management in the ASPA workflow. ASPIS Open Symposium 2023. Ljubljana, Slovenia, September 2023. Poster, NAMASTOX: a computational tool supporting the application of the ASPA workflow. General Assembly of RISK HUNT3R project. Egmond, Netherlands, June 2023. Poster, Dempster-Shafer Theory-based tool for handling in silico toxicity predictions, combining them and estimating their uncertainty. JRC Summer School on Non-Animal Approaches in Science. Towards sustainable innovation. Ispra, Italy, May 2023. Poster, Application of the Dempster-Shafer theory to estimate uncertainty in hazard assessment based on computational and experimental NAMs. International Congress of Toxicology, Maastricht, 2022. Poster, Application of Dempster-Shafer theory to estimate uncertainty in hazard assessment obtained by combining computational and experimental results. Safety Pharmacology Society Conference, online, 2021. Poster, Uncertainty estimation of predictions produced by in silico. 9th RDKit UGM(User group meeting) 2020, October 2020, Online. Poster, A semi-automatic tool to curate the structure of problematic substances from their SMILES.