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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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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
IC50 = 0.07 mM Mapping Chemical and Biological Entities Response Data
Mapping Chemical and Biological Entities Structural Data
Structural Data Chemogenomic Space Response Data
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
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
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