van Westen, Gerard (2017): Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling (Dataset). Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/uuid:151f30d7-5e72-4c8c-bb5a-2459656aab63

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Categories

• Medicinal and Biomolecular Chemistry

Keywords

Cheminformatics Data mining Drug discovery Machine learning Proteochemometrics

Licence

4TU General Terms of Use

Interoperability

• RO-Crate Metadata

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by Gerard van Westen

Proteochemometric dataset of compounds active on the mGluR receptors of multiple species (human, rat, mouse). Bioactivity data was obtained from ChEMBL release 19. The dataset includes chemical descriptors for ligands and protein descriptors for protein targets. Data can be linked to other resources using Uniprot Accession (proteins) and InChiKey (ligands).

History

• 2017-12-12 first online, published, posted

Publisher

Leiden University

Format

media types: application/x-gzip, chemical/x-mdl-sdfile, text/plain

References

• https://doi.org/10.1021/acs.jcim.7b00338

Organizations

Leiden Academic Centre for Drug Research

Contributors

• Overington, J.P. (John)
• Pérez-Benito, L. (Laura)
• Trabanco, A.A. (Andrés)
• Tresadern, G. (Garry)
• van Vlijmen, H.W.T. (Herman)