Publications

2023

  • Pablo Rodríguez-Belenguer, Eric March-Vila, Manuel Pastor, Victor Mangas-Sanjuan, Emilio Soria-Olivas. Usage of model combination in computational toxicology. Toxicology Letters, 2023. doi.org/10.1016/j.toxlet.2023.10.013
  • Pablo Rodríguez-Belenguer, Victor Mangas-Sanjuan, Emilio Soria-Olivas, and Manuel Pastor. 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. (2023). Making in silico predictive models for toxicology FAIR. Regul Toxicol Pharmacol, 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

  • 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

Latest congress communications

  • EUROTOX 2023. Ljubljana, Slovenia, September 2023.Poster,Evaluating the impact of molecular properties and structural pharmacokinetic models for predicting cholestasis. See the poster here.
  • ASPIS Open Symposium 2023. Ljubljana, Slovenia, September 2023. Poster, Implementation of interactive uncertainty management in the ASPA workflow. See the poster here.
  • ASPIS Open Symposium 2023. Ljubljana, Slovenia, September 2023. Poster, NAMASTOX: a computational tool supporting the application of the ASPA workflow. See the poster here.
  • 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. See the poster here.
  • 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. See the poster here.
  • Safety Pharmacology Society Conference, online, 2021. Poster, Uncertainty estimation of predictions produced by in silico. See the poster here.
  • 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. See the poster here.