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Integrating bioinformatics and chemoinformatics approaches for the development of expert systems allowing the in silico prediction of toxicities

Objective

The eTOX consortium proposes to develop innovative methodological strategies and novel software tools to better predict the toxicological profiles of new molecular entities in early stages of the drug development pipeline. This will be achieved by coordinating the efforts of specialists from academia and SMEs in the wide scope of disciplines that are required to move towards a more reliable modelling of the complex relationships existing
between molecular and in vitro information and the in vivo toxicity outcomes of drugs. The proposed strategy includes a synergetic integration of innovative approaches in the following areas:
Database building and management, including masking procedures for sensitive data, with the aim of facilitating the sharing of information among pharmaceutical companies.
• Ontologies and text mining techniques, with the purpose of facilitating knowledge extraction from legacy preclinical reports and biomedical literature.
• Chemistry and structure-based approaches for the molecular description of the compounds considered, as well as of the biological anti-targets responsible for the secondary pharmacologies.
• Prediction of absorption and metabolism since these ADME properties are often critically related to toxicological events.
• Computational genomics to afford the inter-species and inter-individual variabilities that complicate the interpretation of experimental and clinical outcomes.
• Systems biology approaches in order to cope with the complex biological mechanisms which govern in vivo safety problems.
• Sophisticated statistical analysis tools required to derive the inevitably highly-multivariate QSAR models.
• Development and validation (according to the OECD principles) of QSARs, integrative models, expert systems and meta-tools.
• Linkage of toxicity preclinical data with human outcomes

Field of science

  • /natural sciences/computer and information sciences/artificial intelligence/expert systems
  • /natural sciences/computer and information sciences/data science/data processing
  • /medical and health sciences/basic medicine/toxicology

Call for proposal

IMI-JU-01-2008
See other projects for this call

Funding Scheme

JTI-CP-IMI - Joint Technology Initiatives - Collaborative Project (IMI)

Coordinator

NOVARTIS PHARMA AG
Address
Lichtstrasse 35
4056 Basel
Switzerland
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Principal investigator
François Pognan (Dr)
Administrative Contact
Barbara Stolz (Dr)

Participants (29)

FUNDACIO INSTITUT MAR D INVESTIGACIONS MEDIQUES IMIM
Spain
EU contribution
€ 1 129 407
Address
Doctor Aiguader 88
08003 Barcelona
Activity type
Research Organisations
Administrative Contact
Andreu Fort (Mr)
FUNDACION CENTRO NACIONAL DE INVESTIGACIONES ONCOLOGICAS CARLOS III
Spain
EU contribution
€ 400 025
Address
Calle Melchor Fernandez Almagro 3
28029 Madrid
Activity type
Research Organisations
Administrative Contact
Laura Bertolini (Mrs.)
EUROPEAN MOLECULAR BIOLOGY LABORATORY
Germany
EU contribution
€ 608 090
Address
Meyerhofstrasse 1
69117 Heidelberg
Activity type
Research Organisations
Administrative Contact
Mark Green (Mr)
LIVERPOOL JOHN MOORES UNIVERSITY
United Kingdom
EU contribution
€ 393 176
Address
Rodney Street 2 Egerton Court
L3 5UX Liverpool
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Andrew Young (Professor)
DANMARKS TEKNISKE UNIVERSITET
Denmark
EU contribution
€ 424 352
Address
Anker Engelundsvej 1 Bygning 101 A
2800 Kgs Lyngby
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Kristina Holdgaard-Sørensen (Ms.)
UNIVERSITAT WIEN
Austria
EU contribution
€ 357 140
Address
Universitatsring 1
1010 Wien
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Heinz W. Engl (Prof.)
STICHTING VU
Netherlands
EU contribution
€ 356 528
Address
De Boelelaan 1105
1081 HV Amsterdam
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Yvonne Kops (Dr)
INTE:LIGAND SOFTWARE-ENTWICKLUNGS-UND CONSULTING GMBH
Austria
EU contribution
€ 256 736
Address
Clemens Maria Hofbauer Gasse 6
2344 Maria Enzersdorf
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Thierry Langer (Dr.)
LHASA LIMITED
United Kingdom
EU contribution
€ 726 972
Address
Granary Wharf House, 2 Canal Wharf
LS11 5PS Leeds
Activity type
Research Organisations
Administrative Contact
Jan Jeremy Langowski (Dr)
MOLECULAR NETWORKS GMBH COMPUTERCHEMIE
Germany
EU contribution
€ 597 872
Address
Neumeyerstr 28-34
90411 Nurnberg
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Desiree van’t Oever (-)
CHEMOTARGETS S.L.
Spain
EU contribution
€ 291 020
Address
Doctor Aiguader 88
08003 Barcelona
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Mireia Manent (Ms.)
Lead Molecular Design S.L.
Spain
EU contribution
€ 327 020
Address
Av. Cerdanyola
08173 Sant Cugat Del Vallès
Administrative Contact
Begoña Terricabras (-)
ASTRAZENECA AB
Sweden
Address
Vastra Maelarhamnen
151 85 Sodertaelje
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Eva Lindgren (-)
Bayer Pharma AG
Germany
Address
Muellerstrasse 178
13353 Berlin
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Peter Steudtner (-)
BOEHRINGER INGELHEIM INTERNATIONALGMBH
Germany
Address
Binger Strasse
55218 Ingelheim
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Marcus Kostka (Dr.)
ESTEVE PHARMACEUTICALS, SA
Spain
Address
Passeig De La Zona Franca 109, 4A Planta
08038 Barcelona
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Eduard Valenti (Dr)
GLAXOSMITHKLINE RESEARCH AND DEVELOPMENT LTD.
United Kingdom
Address
Great West Road 980
TW89GS Brentford
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Graham Sommers (Dr)
JANSSEN PHARMACEUTICA NV
Belgium
Address
Turnhoutseweg 30
2340 Beerse
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Henk Sipma (Mr.)
H. LUNDBECK AS
Denmark
Address
Ottiliavej 7-9
2500 Valby
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Ejner Knud Moltzen (Mr.)
PFIZER LIMITED
United Kingdom
Address
Ramsgate Road
CT13 9NJ Sandwich
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Olga Krylova (Dr)
F. HOFFMANN-LA ROCHE AG
Switzerland
Address
Grenzacherstrasse 124
4070 Basel
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Jason Hannon (Dr.)
UCB PHARMA SA
Belgium
Address
Allee De La Recherche 60
1070 Bruxelles
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Simon Dresse (Mr.)
SANOFI-AVENTIS DEUTSCHLAND GMBH
Germany
Address
Bruningstrasse 50
65929 Frankfurt Am Main
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Alexandra Miranville (Dr.)
INSTITUT DE RECHERCHES INTERNATIONALES SERVIER IRIS
France
Address
Rue Carnot 50
92284 Courbevoie
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Jean-Luc DELONGEAS (Mr)
SYNAPSE RESEARCH MANAGEMENT PARTNERS SL
Spain
EU contribution
€ 707 974
Address
Calle Velazquez 94 Planta 1
28006 Madrid
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Montse Camprubi (Ms)
FRAUNHOFER GESELLSCHAFT ZUR FOERDERUNG DER ANGEWANDTEN FORSCHUNG E.V.
Germany
EU contribution
€ 96 600
Address
Hansastrasse 27C
80686 Munchen
Activity type
Research Organisations
Administrative Contact
Andrea Zeumann (Ms)
ERASMUS UNIVERSITAIR MEDISCH CENTRUM ROTTERDAM
Netherlands
EU contribution
€ 87 336
Address
Dr Molewaterplein 40
3015 GD Rotterdam
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Sander Woerdeman (Mr)
UNIVERSITY OF LEICESTER
United Kingdom
EU contribution
€ 99 299
Address
University Road
LE1 7RH Leicester
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Marie Adams (Mrs)
UNIVERSITAT POLITECNICA DE VALENCIA
Spain
EU contribution
€ 50 471
Address
Camino De Vera Sn Edificio 3A
46022 Valencia
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Andrés Moratal Roselló (Mr)