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Biochemoinformatics Towards integrating chemical and biological spaces

Biochemoinformatics Towards integrating chemical and biological spaces. Jordi M ESTRES Chemogenomics Laboratory Research Unit on Biomedical Informatics (GRIB) Municipal Institute of Medical Research (IMIM) & Universitat Pompeu Fabra Barcelona. IC 50 = 0.07 m M.

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Biochemoinformatics Towards integrating chemical and biological spaces

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  1. BiochemoinformaticsTowards integrating chemical and biological spaces Jordi MESTRES Chemogenomics Laboratory Research Unit on Biomedical Informatics (GRIB) Municipal Institute of Medical Research (IMIM) & Universitat Pompeu Fabra Barcelona

  2. IC50 = 0.07 mM Mapping Chemical and Biological Entities Response Data

  3. Mapping Chemical and Biological Entities Structural Data

  4. High-Throughput Mapping – HTS

  5. High-Throughput Mapping – SGI & HTX

  6. Structural Data Chemogenomic Space Response Data

  7. target 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 1 SubFamily Framework ligand Group Scaffold Nuc Rec Molecule ACTIVITY NR_id NR-name .... Mol_id Mol_name .... Annotation Act_value Biochemoinformatics

  8. Annotated Compound Library Directed to Nuclear Receptors

  9. 50 40 30 20 10 1A 50 40 30 20 10 1B 50 40 30 20 10 1C 50 40 30 20 10 1H 50 40 30 20 10 1I 50 40 30 20 10 2B 50 40 30 20 10 3A 50 40 30 20 10 3B 50 40 30 20 10 3C 4 5 0 1 2 3 Chemogenomics of Nuclear Receptors

  10. Concluding remarks • What has been the true impact of bioinformatics in drug discovery? • For bioinformatics tools to have a true impact for pharmacogenomics research, the role of chemical entities will have to be included at some stage • Biochemoinformatics, or in general Molecular Informatics, emerges as a new integrative discipline to provide the appropriate tools to extract knowledge from biochemical data • In particular, the mapping of chemical and biological entities appears as a key aspect in pharmacogenomics

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