ChEMBL Resources

Resources:
ChEMBL
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SureChEMBL
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ChEMBL-NTD
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ChEMBL-Malaria
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The SARfaris: GPCR, Kinase, ADME
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UniChem
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DrugEBIlity
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ECBD

Thursday, 18 March 2010

Innovative Medicines Initiative project - eTox


Drug development necessitates running in vivo toxicological studies for the assessment of potential untoward side effects. Toxicities may often limit the use of medicines, and sometimes prevent molecules to become drugs. Early selection of chemicals with a low probability of being toxic will improve the whole process, taking less time and resources, including the use of animals. Hence, early in silico prediction of in vivo toxicological results would increase the efficiency of the drug development process and reduce the number of animals to be used in preclinical studies.


The eTOX project aims 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 is planned to be achieved by sharing and jointly exploiting legacy reports of toxicological studies from participating pharmaceutical companies The project will coordinate the efforts of specialists from industry and academia in the wide scope of disciplines that are required for 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:


  • Data sharing of previously unaccessible high quality data from toxicity legacy reports of the pharma companies.
  • Database building and management, including procedures and tools for protecting sensitive data.
  • Ontology 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 studied compounds, as well as of their interactions with the anti-targets responsible for the secondary pharmacologies.
  • Prediction of DMPK (Drug Metabolism and Pharmacokinetics) features since they are often related to the toxicological events.
  • Systems biology approaches in order to cope with the complex biological mechanisms which govern in vivo toxicological events.
  • Computational genomics and sophisticated statistical analysis tools required to derive multivariate QSAR models
  • Development and validation (according to the OECD principles) of QSARs, integrative models, expert systems and meta-tools.


    The eTOX project will be carried out by a Consortium comprising 25 organisations (13 pharmaceutical companies, 7 academic groups (including EMBL-EBI) and 5 SMEs) with complementary expertises. The total budget of the project is 13 million Euro and the project will last for five years.

    The website for the project is http://www.e-tox.net/

  • Tuesday, 16 March 2010

    ChEMBLdb interface demo - 3pm GMT, 29th March 2010

    We will host a web-meeting demonstration of the chembldb web-interface on Monday 29th March at 3pm GMT. If you are interested in joining, please email us on this link for dial-in details. We will be using the webhuddle software for the demo so it may be worth trying it out on your machine beforehand.

    ChEMBLdb schema walkthrough - 3pm GMT, Tuesday 30th March 2010

    We will host another web-meeting walkthrough of the chembldb core database schema on Tuesday 30th March at 3pm GMT. If you are interested in joining, please email us on this link for dial-in details. We will be using the webhuddle software for the demo so it may be worth trying it out on your machine beforehand.

    Tuesday, 9 March 2010

    EMBL-EBI SME forum

    The EMBL-EBI have an active support forum for SMEs, if you are interested in joining, see details here

    The picture above is of a gribble - a really cute sea animal, that nonetheless strikes fear into the heart of seafarers everywhere.

    Friday, 5 March 2010

    Conference: Chemical Biology 2010, Heidelberg, Sept. 22-25 2010

    After a fantastic TACBAC 2010 conference in Hinxton, the next conference that I have a small part in organizing is the EMBO conference, Chemical Biology 2010 at EMBL Heidelberg, running from 22nd to 25th September this year. The conference will cover a broad area of approaches and methods used in Chemical Biology including molecular imaging and switching tools, computational and structural approaches, screening methods, molecular engineering, and novel synthetic methods as applied to biological questions.

    The link to further details is here.