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

Dataset

• Medicinal and Biomolecular Chemistry

Cheminformatics, Data mining, Drug discovery, Machine learning, Proteochemometrics

4TU General Terms of Use

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

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).

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

Leiden University

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

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

Leiden Academic Centre for Drug Research

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