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Publications eTOX
2018
March
ARTICLE: Detection, Elimination, Mitigation, and Prediction of Drug-Induced Liver Injury in Drug Discovery. Pognan F. In: Chen M., Will Y. (eds) Drug-Induced Liver Toxicity. Methods in Pharmacology and Toxicology. Humana Press, New York, NY. 2018. 21-43 . Partner: Novartis
ARTICLE: In Silico QT and APD Prolongation Assay for Early Screening of Drug-Induced Proarrhythmic Risk. Romero L, Cano J, Gomis-Tena J, Trenor B, Sanz F, Pastor M, Saiz J J. Chem. Inf. Model. 2018. Article ASAP Partner: FIMIM|UPV
January
ARTICLE: Improving the Safety Assessment of Chemicals and Drug Candidates by the Integration of Bio-informatics and Chemoinformatics Data. Steger-Hartmann T, Pognan F. Basic Clin Pharmacol Toxicol. 2018. 1742-7843 Partner: Bayer|Novartis
2017
November
ARTICLE: Generating modelling data from repeat-dose toxicity reports. López-Massaguer O, Pinto-Gil K, Sanz F, Amberg A, Anger L, Stolte M, Ravagli C, Marc P, Pastor M. Toxicological Sciences, 2017, kfx254. Partner: FIMIM
October
ARTICLE: Making sense of SEND; the Standard for Exchange of Nonclinical Data . Briggs K. Regul Toxicol Pharmacol 2017;91: 77-85. Partner: LL
ARTICLE: Legacy data sharing to improve drug safety assessment: the eTOX project. Nat Rev Drug Discov 2017. Sanz F, Pognan F, Steger-Hartmann T, Díaz C, Cases M, Pastor M, et al. Nat Rev Drug Discov 2017; 16, 811–812. All Partners
September
ARTICLE: An automated tool for obtaining QSAR-ready series of compounds using semantic web technologies. López-Massaguer O, Sanz F, Pastor M. Bioinformatics, 2017. btx566. Partner: FIMIM
March
ARTICLE: The eTOX Consortium: To Improve the Safety Assessment of New Drug Candidates. Steger-Hartmann T, Pognan F. Pharmazeutische Medizin 2017, Jahrgang 19, Heft 1, März. Partner: Bayer|Novartis
2016
December
ARTICLE: Management of organic impurities in small molecule medicinal products: Deriving safe limits for use in early development. Harvey J, Fleetwood A, Ogilvie R, Teasdale A, Wilcox P, Spanhaak S. Regul Toxicol Pharmacol 2016 Dec 27. pii: S0273-2300(16)30393-2 [Epub ahead of print]. Partner: GSK
October
ARTICLE: Towards a unifying strategy for the prediction of toxicological endpoints. Carrio P, Sanz F, Pastor M. Arch Toxicol 2016; 90(10): 2445-2460. Partner: FIMIM
September
ARTICLE: Hepatotoxicity prediction by systems biology modeling of disturbed metabolic pathways using gene expression data. Carbonell P, Lopez O, Amberg A, Pastor M, Sanz F. Altex 2016, [Epub ahead of print]. Partner: FIMIM, SANOFI
ARTICLE: OntoBrowser: a collaborative tool for curation of ontologies by subject matter experts. Ravagli C, Pognan F, Marc P. Bioinformatics. 2016. btw579. Partner: NOVARTIS
June
ARTICLE: Publishing DisGeNET as nanopublications. Queralt-Rosinach N, Kuhn T, Chichester C, Dumontier M, Sanz F, Furlong LI. Semantic Web 2015;7(5):519-28. Partner: FIMIM
ARTICLE: Combining machine learning, crowdsourcing and expert knowledge to detect chemical-induced diseases in text. Bravo À, Shu-Li T, Su A, Good B, Furlong L. Database 2016:baw094. Partner: FIMIM
ARTICLE: Subtle Structural Differences Trigger Inhibitory Activity of Propafenone Analogues at the Two Polyspecific ABC Transporters: P-Glycoprotein (P-gp) and Breast Cancer Resistance Protein (BCRP). Schwarz T, Montanari F, Cseke A, Wlcek K, Visvader L, Palme S, Chiba P, Kuchler K, Urban E, Ecker GF. ChemMedChem 2016;11(12):1380-94. Partner: UNIVIE
April
ARTICLE: DisGeNET-RDF: Harnessing the Innovative Power of the Semantic Web to Explore the Genetic Basis of Diseases. Queralt-Rosinach N, Piñero J, Bravo A, Sanz F, Furlong LI. Bioinformatics, 2016; 32(14): 2236-2238. Partner: FIMIM
ARTICLE: Uncovering disease mechanisms through network biology in the era of Next Generation Sequencing. Piñero J, Berenstein A, Gonzalez-Perez A, Chernomoretz A, Furlong LI. Scientific Reports. 2016; 6: 24570. Partner: FIMIM
March
ARTICLE: A crowdsourcing workflow for extracting chemical-induced disease relations from free text. Li TS, Bravo A, Furlong LI, Good BM, Su AI. Database (Oxford), 2016; 1-11: baw051. Partner: FIMIM
ARTICLE: The In Vitro Pharmacological Profile of Drugs as a Proxy Indicator of Potential In Vivo Organ Toxicities. Remez N, Garcia-Serna R, Vida D, Mestres J. Chem. Res. Toxicol 2016;29(4):637–48. Partner: CT
January
ARTICLE: Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions. Vosmeer CR, Kooi DP, Capoferri L, Terpstra M, Vermeulen NPE, Geerke DP. J. Mol. Mod 2016;22(1):1-8. Partner: VUA
ARTICLE: Flagging drugs that inhibit the bile salt export pump. Montanari F, Pinto M, Khunweeraphong N, Wlcek K, Sohail MI, Noeske T, Boyer S, Chiba P, Stieger B, Kuchler K, Ecker GF. Mol Pharmaceutics 2016;13(1):163-71. Partner: UNIVIE
2015
December
ARTICLE: Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides B1 and B3 (OATP1B1 and OATP1B3) using a Consensus Vote of Six Classification Models. Kotsampasakou E, Brenner S, Jäger W, Ecker GF. Mol. Pharmaceutics 2015;12(12):4395–4404. Partner: UNIVIE
November
ARTICLE: Linear Interaction Energy based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation. Capoferri L, Verkade-Vreeker MCA, Buitenhuis D, Commandeur JNM, Pastor M, Vermeulen NPE, Geerke DP. PLoS ONE 20156;10(11):e0142232. Partner: VUA, FIMIM
September
ARTICLE: Large Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms. Garcia-Serna R, Vidal D, Remez N, Mestres J. Chem Res Toxicol 2015;28(10):1875–87. Partner: CT
June
ARTICLE: Integrative modeling strategies for predicting drug toxicities at the eTOX project. Sanz F, Carrió P, López O, Capoferri L, Kooi D, Vermeulen NP, Geerke DP, Montanari F, Ecker GE, Schwab C H, Kleinöder T, Magdziarz T, Pastor M. Mol Inf 2015;34: 477–84. Partner: FIMIM
March
ARTICLE: DisGeNET: a discovery platform for the dynamical exploration of human diseases and their genes. Pinero J, Queralt-Rosinach N, Bravo A, Deu-Pons J, Bauer-Mehren A, Baron M, Sanz F, Furlong LI. Database 2015:bav028. Partner: FIMIM
ARTICLE: Ensuring Confidence in Predictions: A Scheme to Assess the Scientific Validity of In Silico Models. Hewit M, Ellison CM, Cronin MTD, Pastor M, Steger-Hartmann T, Munoz-Muriendas J, Pognan F, Madden JC. Adv Drug Deliv Rev 2015;86:101-11. Partner: LJMU
ARTICLE: Chemical databases: curation or integration by user-defined equivalence?. Hersey A, Chambers J, Bellis L, Bento AP, Gaulton A, Overington JP. Drug Discovery Today: Technologies 2105. In press. Partner: EMBL
ARTICLE: eTOXlab, an Open Source modeling framework for implementing predictive models in production environments. Carrio P, Lopez O, Sanz F, Pastor M. J Chem Informatics 2015;7:8. Partner: FIMIM
February
ARTICLE: Extraction of relations between genes and diseases fromtext and large-scale data analysis: implications for translational research. Bravo À, Piñero J, Queralt-Rosinach N, Rautschka M, Furlong L. BMC Bioinformatics 2015;16:55. Partner: FIMIM
January
ARTICLE: CHEMDNER: The drugs and chemical names extraction challenge. Krallinger M, Leitner F, Rabal O, Vazquez M, Oyarzabal J, Valencia A. Journal of Cheminformatics 2015;7(Suppl 1):S1. Partner: CNIO
ARTICLE: The CHEMDNER corpus of chemicals and drugs and its annotation principles. Krallinger et al. Journal of Cheminformatics 2015;7(Suppl 1):S2. Partner: CNIO
2014
December
ARTICLE: Value of shared preclinical safety studies – the eTOX database. Briggs K, Barber C, Cases M, Marc P, Steger-Hartmann T. Tox Rep 2015;2:210-21. Partner: LL, FIMIM, BHC, NOVARTIS
November
ARTICLE: The eTOX data-sharing project to advance in silico drug-induced toxicity prediction. Cases M, Briggs K, Steger-Hartmann T, Pognan F, Marc P, Kleinöder T, Schwab CH, Pastor M, Wichard J, Sanz F. Int J Mol Sci 2014;15:21136-154. Partner: FIMIM, LL, BHC, NOVARTIS, MN
October
BOOK CHAPTER: In Silico Toxicology – Current Approaches and Future Perspectives to Predict Toxic Effects with Computational Tools. Steger-Hartmann T. In: Pfannkuch F, Suter-Dick L, editors. Predictive Toxicology: From Vision to Reality, First Edition. John Wiley & Sons; 2014. p 24-46. Partner: BHC
May
ARTICLE: BCRP inhibition: from data collection to ligand-based modeling. Montanari F, Ecker GF. Mol Inf 2014;33:322–31. Partner: UNIVIE
ARTICLE: Applicability Domain Analysis (ADAN): A Robust Method for Assessing the Reliability of Drug Property Predictions. Carrió P, Pinto M, Ecker GF, Sanz F, Pastor M. J Chem Inf Model 2014;54(5):1500-11. Partner: FIMIM/UNIVIE
April
ARTICLE: Identification of Odorant-Receptor Interactions by Global Mapping of the Human Odorome. Audouze K, Tromelin A, Le Bon AM, Belloir C, Petersen RK, et al. PLoS ONE 2014;9(4):e93037. Partner: DTU
ARTICLE: Exploiting Open Data: A new era in pharmacoinformatics. Goldmann D, Montanari F, Richter L, Zdrazil B, Ecker GF. Future Med Chem 2014;6(5):503-14. Partner: UNIVIE
ARTICLE: Computational models for predicting the interaction with ABC transporters. Pinto M, Digles D, Ecker GF. Drug Disc Tod 2014;12:e69-e77. Partner: UNIVIE
ARTICLE: A knowledge-driven approach to extract disease-specific biomarkers from the literature.. Bravo A, Cases M, Queralt N, Sanz F, Furlong L. BioMed Res Int 2014; vol. 2014, Article ID 253128, 11 pages. Partner: FIMIM
January
ARTICLE: Towards Automated Binding Affinity Prediction Using An Iterative Linear Interaction Energy Approach. Vosmeer CR, Pool R, van Stee MF, Peric-Hassler L, Vermeulen NPE, Geerke DP. Int. J. Mol. Sci 2014;15(1):798-816. Partner: VUA
ARTICLE: Ligand and structure-based classification models for Prediction of P-glycoprotein inhibitors. Klepsch F, Poongavanam V, Ecker GF. J Chem Inf Model 2014;54(1):218-29. Partner: UNIVIE
2013
December
ARTICLE: CYP 2D6 binding affinity predictions using multiple ligand and protein conformations. Peric-Hassler L, Stjernschantz E, Oostenbrink C, Geerke DP. Int. J. Mol. Sci 2013;14(12):24514-30. Partner: VUA
November
ARTICLE: The effect of network biology on drug toxicology. Gautier L, Taboureau O, Audouze K. Expert Opin Drug Metab Toxicol. 2013;9(11):1409-1. Partner: DTU
ORAL COMMUNICATION: IMI-eTox: Computational prediction of toxicity. Sajot N. Annual Meeting of the French Society of Toxicology, Paris, 14 Nov 2013. Partner: IRIS
October
ARTICLE: Overview of the chemical compound and drug name recognition (CHEMDNER) task. Krallinger et al. Proceedings of the Fourth BioCreative Challenge Evaluation Workshop vol. 2, 2-33. Partner: CNIO
ORAL COMMUNICATION: Establishing semantic interoperability for toxicology resources in eTOX. Marc P. IMI Tissue Knowledge Management Workshop, Brussels, 31 Oct 2013. Partner: NOVARTIS
ORAL COMMUNICATION: In silico prediction of toxicity endpoints for early safety assessment of drug candidates. The eTOX project. Pastor M. V Spanish Drug Discovery Network Meeting. "Novel Strategies for Drug Discovery", Valencia, 24 Oct 2013. Partner: NOVARTIS
ORAL COMMUNICATION: The eTOX Database and Prediction System – Regulatory Relevance and Interaction?. Steger-Hartmann T. European Medicines Agency’s CHMP Safety Working Party, 1 Oct 2013. Partner: BHC
September
ORAL COMMUNICATION: Approaches to analyze the eTOX database from a data mining perspective. Wichard J. OpenTox meeting, Mainz, 30 Sep 2013. Partner: BHC
ORAL COMMUNICATION: Combined Metabolism and Reactive Toxicity Prediction for Safety Assessment of Chemicals. Schwab C. Summer School Drug Design, Vienna, 15 Sep 2013. Partner: MN
August
ARTICLE: Hepatotoxicity: A scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action. Hewitt M, Enoch SJ, Madden JC, Przybylak KR, Cronin MTD. Crit Rev Toxicol 2013;43:537–58. Partner: LJMU
July
ARTICLE: Improving data and knowledge management to better integrate healthcare and research. Cases M, et al. J Intern Med 2013;274(4):321-8. Partner: FIMIM
June
ARTICLE: Pragmatic Approaches to Using Computational Methods to Predict Xenobiotic Metabolism. Piechota P, Cronin M, Hewitt M, Madden JC. J Chem Inf Model. 2013 Jun 24;53(6):1282-93 Partner: LJMU
ORAL COMMUNICATION: The eTOX project: Its genesis and current achivements. Sanz F. MI Info Session: funding opportunities with the Innovative Medicines Initiative – 28 June 2013 - Barcelona. Partner: FIMIM
ORAL COMMUNICATION: Harnessing the Wealth of Preclinical Legacy Data: The IMI eTOX Project. Steger-Hartmann T. Detective Summer School, Slano, Slovenia, 13 Jun 2013. Partner: BHC
May
ARTICLE: HExpoChem: a systems biology resource to explore human exposure to chemicals. Taboureau O, Jacobsen UP, Kalhauge C, Edsgärd D, Rigina O, Gupta R, Audouze K. Bioinformatics 2013 May 1;29(9):1231-2 Partner: DTU
April
ORAL COMMUNICATION: An Introuction to the IMI eTOX Project. Pognan F. Systems Toxicology Conference, Ascona, Switzerland, 29 April 2013. Partner: NOVARTIS
March
ARTICLE: Charge Group Partitioning in Biomolecular Simulation. Canzar S, El-Kebir M, Pool R, Elbassioni K, Malde AK, Mark AE, Geerke DP, Stougie L, Klau GW. J Comp Bio 2013 Mar;20(3):188-98. Partner: VUA
ARTICLE: Human diseases through the lens of network biology. Furlong LI. Trends Genet 2013;29(3):150-9. Partner: FIMIM
ORAL COMMUNICATION: Integrated Systems for Predicting Toxicity and Drug-Drug Interactions – A Use Case for Drug Transporter. Ecker GF. Keynote lecture at Scientific Symposium of the Austrian Societies of Toxicology (ASTOX), Vienna, 21-22 March 2013. Partner: UNIVIE
February
ORAL COMMUNICATION: Harnessing the Wealth of Preclinical Legacy Data: The IMI eTOX Project. Steger-Hartmann T. Predictive Toxicology Summit, London, 18-20 February 2013. Partner: BHC
ORAL COMMUNICATION: HPredicting the Safety Profile of Bioactive Small Molecules. Mestres J. Predictive Toxicology Summit, London, 18-20 February 2013. Partner: CT
ORAL COMMUNICATION: A Systems Approach to Predicting the Safety Profile of Small Molecules . Mestres J. Omics and Risk Assessment, Málaga, 25-26 February 2013. Partner: CT
January
ARTICLE: ChemProt-2.0: visual navigation in a disease chemical biology database. Kim Kjærulff S, Wich L, Kringelum J, Jacobsen UP, Kouskoumvekaki I, Audouze K, Lund O, Brunak S, Oprea TI, Taboureau O. Nucleic Acids Res 2013 Jan;41(Database issue):D464-9. Partner: DTU
ARTICLE: The eTOX library of public resources for in silico toxicity prediction. Cases M, Pastor M, Sanz F. Mol Inf 2013;32(1):24-35. Partner: FIMIM
EDITORIAL: Guest Editorial: Advances in Computational Toxicology. Steger-Hartmann T. Mol Inf 2013;32(1):9. Partner: BHC
ARTICLE: Exploiting Pharmacological Similarity to Identify Safety Concerns – Listen to What the Data Tells You. Muthas D, Boyer S. Mol Inf 2013;32(1):37-45. Partner: AZ
2012
November
ORAL COMMUNICATION: Inter-species toxicological profiles in eTOX. Taboreau O. EMBL-EBI Industry Programme Workshop, 26-27 November 2012. Partner: DTU
ORAL COMMUNICATION: The IMI eTOX Project. Steger-Hartmann T. EMBL-EBI Industry Programme Workshop, 26-27 Novembe, 2012. Partner: BHC
ORAL COMMUNICATION: Modelling the Interface of Toxicity and Chemistry with Computational Methods. Cronin MTD, Enoch SJ, Hewitt M, Madden JC, Przybylak KR, Nelms MD, Richarz AN. 21st Conference on Current Trends in Computational Chemistry (21th CCTCC), Jackson, MS, USA, 10 November, 2012. Partner: LJMU
POSTER: Linking Chemical Categories to Adverse Outcome Pathways for Chronic Toxicity. Cronin MTD, Enoch SJ, Nelms MD, Madden JC, Richarz AN, Yang C. 33rd Annual Meeting of the American College of Toxicology, Orlando FL, USA, 5 November 2012. Partner: LJMU
October
ORAL COMMUNICATION: New Approaches in in silico Toxicology: an Introduction to the eTOX Project. Steger-Hartmann T, Pognan F. EPA Communities of Practice Webinar, 25 October 2012. Partner: NOVARTIS, BHC
ARTICLE: The EU-ADR corpus: Annotated drugs, diseases, targets, and their relationships. van Mulligen EM, Fourrier-Reglat A, Gurwitz D, Molokhia M, Nieto A, Trifiro G, Kors JA, Furlong L. J Biomed Inform. 2012;45(5):879-84 Partner: FIMIM
POSTER: Developing Robust Chemical Categories for Read-Across Relating to Chronic Toxicity. Cronin MTD, Enoch SJ, Madden JC, Nelms M, Piechota P, Richarz AN. CADASTER Workshop on the Development and Application of QSAR Models with Respect to the REACH Guidelines. Munich, Germany, 8-9 October 2012. Partner: LJMU
September
ORAL COMMUNICATION: An Introduction to the eTOX Project: Prediction of in vivo toxicology. Pognan F. MIiPTech conference, Basel, 24 September 2012. Partner: NOVARTIS
ORAL COMMUNICATION: Multiscale simulation in the prediction of drug-induced cardiotoxicity: Integrating molecular, cellular and tissular levels. Obiol-Pardo C, Gomis-Tena J, Sanz F, Saiz J, Pastor M. VPH 2012 Conference, London, UK, 18-20 September 2012. Partners: FIMIM, UPV
ORAL COMMUNICATION: Practical advice based on experience. Díaz C. IMI Infoday on 7-8-9 calls, CDTI, Madrid, 14 September 2012. Partner: SYNAPSE
ORAL COMMUNICATION: The IMI eTOX Project: Predicting in vivo Toxicity from High Quality Legacy Data. Wichard J. Annual meeting of the German modeling community (Industrie-Modeller-Treffen), Beiersdorf AG, Hamburg, 14 September 2012. Partner: BHC
ORAL COMMUNICATION: A Roadmap to Navigate from Databases to Adverse Outcome Pathways. Briggs K. COSMOS Symposium, Bradford, England, 12 September 2012. Partner: LL
ORAL COMMUNICATION: An Introduction to the IMI eTOX Project. Steger-Hartmann T. FIMEA: Preclinical Assessors Meeting, Helsinki, Finland, 10 September 2012. Partner: BHC
POSTER: Prediction of Organ-Level Toxicity Using Chemical Category Formation and Adverse Outcome Pathways. Piechota P, Madden JC, Enoch SJ, Nelms M, Richarz AN, Cronin MTD. 3rd International Lhasa Limited Symposium - New Horizons in Toxicity Prediction, Cambridge, England. 5-6 September 2012. Partner: LJMU
POSTER: Use of advanced knowledge management tools for maintaining an updated repository of toxicologically relevant information. Massaguer OL, Sanz F, Pastor M. International Symposium on Medicinal Chemistry, Berlin, Germany. 2-6 September 2012. Partner: FIMIM
ORAL COMMUNICATION: Development of an integrated in silico prediction system of drug toxicity endpoints. Carrió P, Cases M, Sanz F, Pastor M. International Symposium on Medicinal Chemistry, Berlin, Germany. 2-6 September 2012. Partner: FIMIM
POSTER: Translational strategies to identify chemically reactive metabolites as cause of Adverse Drug Reactions. Vermeulen NPE. International Symposium on Medicinal Chemistry, Berlin, Germany. 2-6 September 2012. Partner: VUA
August
ARTICLE: Annotating human P-glycoprotein bioassay data. Zdrazil B, Pinto M, Vasanthanathan P, Williams A J, Balderud L Z, Engkvist O, Chichester C, Hersey A, Overington JP and Ecker GF. Mol. Inf. 2012;31(8):599–609 Partner: UNIVIE
ARTICLE: An In Silico Classification Model for Putative ABCC2 Substrates. Pinto M, Trauner M, Ecker GF. Mol. Inf. 2012;31(8):547-53 Partner: UNIVIE
POSTER: Classification Models for ABC Transporters Substrates. Pinto M, Klepsch F, Ecker GF. EuroQSAR 2012, Vienna, Austria, 26-30 August 2012. Partner: UNIVIE
POSTER: In vivo ADME/DMPK parameter prediction. Plasencia, G, Fontaine, F, Pascual, X, Zamora, I. EuroQSAR 2012, Vienna, Austria, 26-30 August 2012. Partner: LMD
POSTER: Searching for homogeneity rafts in a chemical sea. A better platform for building QSAR models on top? Carrió P, Sanz F, Pastor M. EuroQSAR 2012, Vienna, Austria, 26-30 August 2012. Partner: FIMIM
POSTER: Exploring the applicability of structural masking strategies in the eTOX project. Carrio P, Cases M, Wichard JW, Sanz F, Pastor M. EuroQSAR 2012, Vienna, Austria, 26-30 August 2012. Partner: FIMIM, BHC
July
ORAL COMMUNICATION: A Critical Introduction to In Silico Methods for Predicting Mutagenicity and Their Applicability. Cronin MTD. 35th Annual Meeting of the United Kingdom Environmental Mutagen Society (UKEMS), Swansea, Wales, 16 July 2012. Partner: LJMU
ORAL COMMUNICATION: Computational Methods for Assessing Toxicity. Cronin MTD. Euroscience Open Forum (ESOF 2012), Dublin, Ireland, 14 July 2012. Partner: LJMU
ARTICLE: Assessing toxicological data quality: basic principles, existing schemes and current limitations. Przybylak KR, Madden JC, Cronin MTD, Hewitt M. SAR QSAR Environ Res. 2012 Jul;23(5-6):435-59 Partner: LJMU
June
ORAL COMMUNICATION: Strategies for the In Silico Prediction of Liver Toxicity. Cronin MTD, Bush A, Enoch SJ, Lee KH, Przybylak KR, Nelms MD, Rowe PH. 15th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences, Plenary lecture, Tallinn, Estonia, 21 June 2012. Partner: LJMU
POSTER: Use of Novel Computational Techniques to Identify Toxicity Signals in Drug Candidates. Muster W. 48th EUROTOX Congress, 17-20 June 2012 . Partner: ROCHE
ORAL COMMUNICATION: The IMI eTOX project: Predicting in vivo Toxicity from High Quality Legacy Data. Steger-Hartmann T. ICCA-LRI Conference, Technologies to Inform Chemical Safety Sciences, Budapest, Hungary, 13 June 2012. Partner: BHC
ORAL COMMUNICATION: Computational Modelling of Liver Toxicity: Role of Adverse Outcome Pathways and Prediction of Metabolism. Cronin MTD. SEURAT-1 Summer School, IBET, Oeiras, Portugal, 6 June 2012. Partner: LJMU
May
ORAL COMMUNICATION: eTOX – Data integration for in silico toxicity prediction. Sanz F. IMI Stakeholder Forum 2012, Brussels, Belgium, 30 May 2012 . Partner: FIMIM
POSTER: A LIE model for p38 MAP kinase binding affinity prediction. Rustenburg AS, Kooistra AJ, de Graaf C, Vermeulen NPE, Geerke DP. Leiden Academic Centre for Drug Research Symposium, Amsterdam, Netherlands, 22 May 2012 . Partner: VUA
POSTER: Automatization of Ligand-Affinity Prediction to P450 2D6. Vosmeer CR, Van Stee MF, Peric-Hassler L, Geerke DP. Leiden Academic Centre for Drug Research Symposium, Amsterdam, Netherlands, 22 May 2012 . Partner: VUA
April
ARTICLE: The impact of network biology in pharmacology and toxicology. Panagiotou G, Taboureau O. SAR QSAR Environ Res. 2012;23(3-4):221-35. Partner: DTU
ARTICLE: Automatic Filtering and Substantiation of Drug Safety Signals. Bauer-Mehren A, van Mulligen EM, Avillach P, Carrascosa MC, Garcia-Serna R, Piñero J, Singh B, Lopes P, Oliveira JL, Diallo G, Ahlberg Helgee E, Boyer S, Mestres J, Sanz F, Kors JA, Furlong LI. PLoS Comput Biol. 2012;8(4):e1002457. Partner: FIMIM
ORAL COMMUNICATION: Plasticity Models for Binding Affinity Prediction to Human Cytochrome P450 2D6. Vosmeer CR. Workshop on Computer Simulation and Theory of Macromolecules, Huenfeld, Germany, 20-21 April 2012. Partner: VUA
POSTER: Automatization of Ligand-Affinity Prediction to P450 2D6. Vosmeer CR, Van Stee MF, Peric-Hassler L, Geerke DP. Annual Meeting of the All India Institute of Medical Sciences, Amsterdam, Netherlands, 4 April 2012. Partner: VUA
POSTER: An LIE model for p38 MAP kinase binding affinity prediction. Rustenburg AS, Kooistra AJ, de Graaf C, Vermeulen NPE, and Geerke DP. Annual Meeting of the All India Institute of Medical Sciences, Amsterdam, Netherlands, 4 April 2012. Partner: VUA
March
ARTICLE: Inroads to Predict in Vivo Toxicology—An Introduction to the eTOX Project. Briggs K, Cases M, Heard D J, Pastor M, Pognan F, Sanz F, Schwab C H, Steger-hartmann T, Sutter A, Watson D K, Wichard J D. Int. J. Mol. Sci. 2012;13(3):3820-46 Partners: LL, FIMIM, NOVARTIS, BHC, MN
ARTICLE: Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors. Poongavanam V, Haider N, Ecker GF. Bioorg Med Chem. 2012 Mar 29;20(18):5388-95 Partner: UNIVIE
ORAL COMMUNICATION: Plasticity Models for Binding Affinity Prediction to Human Cytochrome P450 2D6. Vosmeer CR. Workshop on Dutch MD Days, Groningen, Netherlands, 23 March 2012. Partner: VUA
ORAL COMMUNICATION: Ontologies for Preclinical Safety: Essential cross study modeling and data mining tools. Heard D. AMIA, San Francisco, 19-23 March 2012. Partner: NOVARTIS
ORAL COMMUNICATION: Integrative computational strategies addressing drug safety issues: the EU-ADR and eTOX projects. Sanz F. AMIA, San Francisco, 19-23 March 2012. Partner: FIMIM
ORAL COMMUNICATION: Rationalising Reactive Toxicity: From Chemistry to Adverse Effects. Cronin MTD. ADME and Predictive Toxicology Europe Meeting, Munich, Germany, 13 March 2012. Partner: LJMU
ORAL COMMUNICATION: (Q)SAR Methods to Predict Mutagenicity. Cronin MTD. Committee on Mutagenicity of Chemicals in Food Consumer Products and the Environment (COM), London, 8 March 2012. Partner: LJMU
ORAL COMMUNICATION: Toxicity prediction and risk assessment in Europe - and elsewhere. Gasteiger J. CUPXIII OpenEye Customers, Users and Programmers Meeting, Santa Fe, New Mexico, USA, 6 March 2012. Partner: MN
February
ARTICLE: Toxicology Ontology Perspectives. Hardy B, Apic G, Carthew P, Clark D, Cook D, Dix I, Escher S, Hastings J, Heard DJ, Jeliazkova N, Judson P, Matis-Mitchell S, Mitic D, Myatt G, Shah I, Spjuth O, Tcheremenskaia O, Toldo L, Watson D, White A, Yang C. ALTEX. 2012;29(2):139-56 Partners: EMBL, LL, NOVARTIS
ARTICLE: Food for Thought... A Toxicology Ontology Roadmap. Hardy B, Apic G, Carthew P, Clark D, Cook D, Dix I, Escher S, Hastings J, Heard DJ, Jeliazkova N, Judson P, Matis-Mitchell S, Mitic D, Myatt G, Shah I, Spjuth O, Tcheremenskaia O, Toldo L, Watson D, White A, Yang C. ALTEX. 2012;29(2):129-37 Partners: EMBL, LL, NOVARTIS
ARTICLE: Toxicogenomics Investigation Under the eTOX Project. Taboureau O, Hersey A, Audouze K, Gautier L, Jacobsen UP, et al. J Pharmacogenom Pharmacoproteomics.2012;S7:001 Partners: DTU, EMBL
ARTICLE: Application of data mining and visualization techniques for the prediction of drug-induced nausea in man. Parkinson J, Muthas D, Clark M, Boyer S, Valentin JP, Ewart L. Toxicol Sci. 2012;126(1):275–84. Partner: AZ
2011
December
ARTICLE: Application of computational systems biology to explore environmental toxicity hazards. Audouze K, Grandjean P. Environ Health Perspect. 2011 Dec;119(12):1754-9. Partner: DTU
ARTICLE: A review of the use of in silico methods to predict the chemistry of molecular initiating events related to drug toxicity. Ellison CM, Enoch SJ, Cronin MT. Expert Opin Drug Metab Toxicol. 2011 Dec;7(12):1481-95. Partner: LJMU
November
POSTER and ORAL COMMUNICATION: Networking drug toxicity events to proteins and drugs. Cases M, Bravo A, Sanz F, Furlong LI. ICREA Conference on Network Medicine Approaches to Human Disease: from Computer to the Clinics, Barcelona, Spain, 21-23 November 2011. Partner: FIMIM
ARTICLE: The IMI eTOX Project. Steger-Hartmann T. AXLR8-2 Workshop Report on a ‘Roadmap to Innovative Toxicity Testing’. Partner: BHC
ORAL COMMUNICATION: Prediction of Toxicity and Metabolism of Chemicals. Gasteiger J. Autum School of Chemoinformatics, Tokyo, Japan, 16 November 2011. Partner: MN
October
ARTICLE: Overview of the BioCreative III Workshop.Arighi CN, Lu Z, Krallinger M, Cohen KB, Wilbur WJ, Valencia A, Hirschman L and Wu CH. BMC Bioinformatics. 2011;12(8):S1 Partner: CNIO
ARTICLE: A review of the electrophilic reaction chemistry involved in covalent protein binding relevant to toxicity. Enoch SJ, Ellison CM, Schultz TW and Cronin MTD. Crit Rev Toxicol. 2011 Oct;41(9):783-802. Partner: LJMU
September
ARTICLE: Shaping the future of safer innovative drugs in Europe. Mestres J, Bryant SD, Zamora I & Gasteiger J. Nature Biotechnology. 2011 Sep 8;29:789–90. Partners: CT, IL, LMD, MN
ORAL COMMUNICATION: Knowledge Management and Data Integration for the Drug Safety Sciences. Heard D. Pharma IT Summit, London, UK, 15 September 2011. Partner: NOVARTIS
ORAL COMMUNICATION: Disease Chemical Biology and Toxicogenomics. Taboureau O. 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI), Maribor, Slovenia, 4-7 September 2011. Partner: DTU
POSTER: Structural Alerts to Define the Domain of and Predict Phosopholipidosis: Comparison with Existing Models. Cronin MTD, Ellison CM, Przybylak K. 6th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI), Maribor, Slovenia, 4-7 September 2011. Partner: LJMU
POSTER: Automatization of Ligand-Affinity Prediction to P450 2D6. Vosmeer CR et al. EuroPin Summer School, Vienna, Austria, September 2011. Partner: VUA
ORAL COMMUNICATION: Cytochromes P450: a computational and experimental challenge. Vermeulen NPE et al. EuroPin Summer School, Vienna, Austria, 11-16 September 2011. Partner: VUA
POSTER: In Silico Prediction of Ligand Affinities to Cytochrome P450 2D6. Vermeulen NPE. Vienna Summer School Drug Design, 11-16 September 2011. Partner: VUA
ORAL COMMUNICATION: Assessing the applicability of predictive statistical models. Global versus local QSAR models. Pastor M. Vienna Summer School Drug Design, 11-16 September 2011. Partner: FIMIM
POSTER: Automatization of Ligand-Affinity Prediction to P450 2D6. Vosmeer CR et al.OePhG-DPhG meeting, Innsbruck, Austria, September 2011. Partner: VUA
August
POSTER: Computational Systems Biology to explore environmental chemical toxicity hazards. Audouze K. Dioxin, Brussels, Belgium, 21-25 August 2011. Partner: DTU
July
ARTICLE: Text Mining for Drugs and Chemical Compounds: Methods, Tools and Applications. Krallinger M, Vazquez M, Leitner F, Salgado D, Chatr-aryamontri A, Winter A, Perfetto L, Briganti L, Licata L, Iannuccelli M, et al. Mol. Inf. 2011;30(6-7):506-19. Partner: CNIO
June
ARTICLE: Gene-Disease Network Analysis Reveals Functional Modules in Mendelian, Complex and Environmental Diseases. Bauer-Mehren A, Bundschus M, Rautschka M, Mayer MA, Sanz F, et al. PLoS ONE. 2011 Jun 14;6(6):e20284. Partner: FIMIM
ARTICLE: In silico predictions of hERG channel blockers in drug discovery: From ligand-based and target-based approaches to systems chemical biology. Taboureau O and Jørgensen FS. Comb Chem High Throughput Screen. 2011 Jun 1;14(5):375-87 Partner: DTU
May
ORAL COMMUNICATION: In silico systems for predicting genotoxicity. Guzman A. Industrial Scientific Meeting of genotoxic impurity and safety profile of drugs and pesticide, Madrid, Spain, 31 May 2011. Partner: ESTEVE
ORAL COMMUNICATION: In silico and experimental strategies to identify chemically reactive drug metabolites. Vermeulen NPE. Metabolism and Safety DMDG Meeting, Basel, Switzerland, 9-11 May 2011. Partner: VUA
April
ORAL COMMUNICATION: Computational systems biology to explore environmental chemical exposure. Audouze K. 6th Copenhagen Workshop on Endocrine Disrupters, Copenhagen, Denmark, 26-29 Apr 2011. Partner: DTU
POSTER: Structure Masking Sharing Information without Sharing Chemical Structures. Wichard J, Sutter A, Steger-Hartmann T. GED Science Conference, Wuppertal, Germany, 6-7 April 2011. Partner: BHC
ORAL COMMUNICATION: eTOX: Ontologies for Preclinical Pathology and Anatomy. Heard D. NG Pharmaceutical Drug Discovery, Bremen, Wuppertal, Germany, 5-7 April 2011. Partner: NOVARTIS
POSTER: New Insights into the Interaction between Propafenone Analogues and the ABC Transporter from Molecular Dynamics Computer Simulations. Vosmeer CR, Klepsch F, Ecker GF, Geerke DP. Annual Meeting of the All India Institute of Medical Sciences, Amsterdam, Netherlands, 1 April 2011. Partner: VUA, UNIVIE
March
POSTER: Pharmacological profile similarity – A relevant method for anticipation of in vivo safety? Muthas D, Rolf M, Matis-Mitchell S, Boyer S. 50th SOT meeting, Washington, United States, 6-10 March 2011. Partner: AZ
February
DELIVERABLE: Review of available approaches to predict pure-chemistry drug toxicities. Ellison C; Cronin M. Partner: LJMU
ARTICLE: A Multiscale Simulation System for the Prediction of Drug-Induced Cardiotoxicity. Obiol-Pardo C, Gomis-Tena J, Sanz F, Saiz J, Pastor MJ. J Chem Inf Model. 2011 Feb 28;51(2):483-92. Partner: FIMIM, UPV
January
ARTICLE: ChemProt: a disease chemical biology database. Taboureau O, Nielsen SK, Audouze K, Weinhold N, Edsgärd D, Roque FS, Kouskoumvekaki I, Bora A, Curpan R, Jensen TS, Brunak S, Oprea TI. Nucleic Acids Res. 2011 Jan;39(1):D367-72. Partner: DTU
2010
December
POSTER: New Insights into the Interaction between Propafenone Analogues and the ABC Transporter from Molecular Dynamics Computer Simulations. Vosmeer CR, Klepsch F, Ecker GF, Geerke DP. Dutch Protein Days, Veldhoven, Netherlands, 1 December 2010. Partner: VUA, UNIVIE
ORAL COMUNICATION: The REACH Initiative: Modeling Toxicity and Metabolism in Risk Assessment. Gasteiger, J. 14 December 2010, Korea. Partner: MN
ORAL COMUNICATION: Machine Learning in Drug Design: Lessons Learned. Wichard JD. Charting Chemical Space: Challenges and Opportunities for AI and Machine Learning, 11th December, Vancouver, Canada. Partner: BHC
November
ORAL COMMUNICATION: Ontologies for preclinical Pathology and Anatomy: Methods and Tools. Heard D. EBI Toxicology Ontology Workshop, Hinxton, United Kingdom, 15-17 November 2010. Partners: NOVARTIS
POSTER: In Silico Prediction of in vivo Toxicity - the First Steps of the eTOX Consortium. Steger-Hartmann T, Pognan F, Sanz F, Diaz C, Sutter A, Pastor M. The Chemistry Centre, Burlington House, London, United Kingdom, 1 November 2010. Partners: LL,BHC, NOVARTIS, FIMIM
ARTICLE: DisGeNET - a Cytoscape plugin to visualize, integrate, search and analyze gene-disease networks. Bauer-Mehren A, Rautschka M, Sanz F, Furlong LI. Bioinformatics. 2010 Nov 15;26(22):2924-6. Partner: FIMIM
October
POSTER: Combination of network topology and pathway analysis to reveal functional modules in human disease. Bauer-Mehren A, Bundschus M, Rautschka M, Mayer MA, Sanz F, Furlong LI. International Conference on Systems Biology, 11-14 October 2010. Partner: FIMIM
ARTICLE: Anticipating drug side effects by comparative pharmacology. Garcia-Serna R, Mestres J. Expert Opin Drug Metab Toxicol. 2010 Oct;6(10):1253-63. Partner: CT
POSTER: A Ligand-Affinity Binding Model for P450 2D6. Peric-Hassler L et al. Dutch FIGON Days, Lunteren, Netherlands, October 2010. Partner: VUA
September
ORAL COMMUNICATION: Grouping and Read-Across Methods. Cronin MTD. Workshop on the Applicability of QSARs and Computational Approaches in Chemical Risk Assessment, DG Sanco, Brussels, Belgium, 30 September 2010. Partner: LJMU
ORAL COMMUNICATION: In Silico Models for Toxicity: Predicting the Challenging Endpoints. Cronin MTD. 21st International Symposium on Medicinal Chemistry, Brussels, Belgium, 5-9 September 2010. Partner: LJMU
ORAL COMMUNICATION: Systems Chemical Biology and Toxicogenomics. Audouze K. 21st International Symposium on Medicinal Chemistry, Brussels, Belgium, 5-9 September 2010. Partner: DTU
ORAL COMMUNICATION: Alternatives to Animal Testing – Expectations and Outcomes. Cronin MTD. 2nd Annual Meeting on Predictive Toxicology, Berlin, Germany, 2 September 2010. Partner: LJMU
POSTER: Combination of network topology and pathway analysis to reveal functional modules in human disease. Bauer-Mehren A, Bundschus M, Rautschka M, Mayer MA, Sanz F, Furlong LI. 9th European Conference on Computational Biology (ECCB), 26-29 September 2010, Ghent, Belgium. Partner: FIMIM
POSTER: DisGeNET - a Cytoscape plugin to visualize, integrate, search and analyze gene-disease networks. Bauer-Mehren A, Bundschus M, Rautschka M, Sanz F, Furlong LI. 9th European Conference on Computational Biology (ECCB), 26-29 September 2010, Gent, Belgium. Partner: FIMIM
July
ARTICLE: In silico receptorome screening of antipsychotic drugs Vidal D, Mestres J. Mol Inf. 2010 Jul 12; 29(6-7):543-51. Partner: CT
POSTER: In Silico Prediction of in vivo Toxicity - the First Steps of the eTOX Consortium. Steger-Hartmann T, Pognan F, Sanz F, Diaz C, Sutter A, Pastor M. EUROTOX. 2010 Jul; Barcelona, Spain Partners: BHC, NOVARTIS, FIMIM
ABSTRACT: In silico prediction of in vivo toxicity - the first steps of the e-Tox consortium. Steger-Hartmann T, Pognan F, Sanz F, Diaz C, Sutter A, Pastor M. Toxicol Lett. 2010;196(17):S250-1. Partners: BHC, NOVARTIS, FIMIM
May
ARTICLE: Deciphering diseases and biological targets for environmental chemicals using toxicogenomics networks. Audouze K, Juncker AS, Roque FJ, Krysiak-Baltyn K, Weinhold N, Taboureau O, Jensen TS, Brunak S. PLoS Comput Biol. 2010 May 20;6(5):e1000788. Partner: DTU
March
ORAL COMMUNICATION: The Development of Quantitative Structure-Activity Relationships and Concepts of Chemical Similarity for Application in Human Health Assessments. Cronin MTD. 31st Spring Meeting of the British Toxicology Society (BTS Annual Congress), Edinburgh, Scotland, 31 March 2010. Partners: LJMU
February
ORAL COMMUNICATION: The Future of Predictive Toxicology: In Silico Techniques. Cronin MTD. Pharma iQ meeting "Predictive Toxicology", London, United Kingdom, 24 February 2010. Partners: LJMU
2009
ABSTRACT: In silico prediction of in vivo toxicities (eTOX)—The Innovative Medicines Initiative Approach. Steger-Hartmann T, Pognan F, Sanz F, Diaz C. Toxicol Lett. 2009;189(13):S258. Partners: BHC, Novartis, FIMIM
PRESS RELEASE: 25 European organisations combine efforts towards a better prediction of toxic effects of new drug candidates. 2009 Apr; Austria. Partner: UNIVIE
PRESS RELEASE: Fuerte papel español en la I edición de la IMI. Diario Medico. 2009 Apr 30; España; Sect. Gestión, p:21. Partner: FIMIM