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, 16 May 2013

PKIS data in ChEMBL


The Protein Kinase Inhibitor Set (PKIS) made available by GSK was recently mentioned on In the Pipeline. In collaboration with GSK, we are making the data being generated on these compounds available via the ChEMBL database. We are also creating a portal for the compound set, where the structures can be browsed and downloaded, direct links to the data are provided and useful information can be posted. A preliminary version is available here: feedback would be appreciated.

The data generated on the PKIS set and deposited in ChEMBL may be downloaded in CSV format here (note that the Luciferase dataset described in the recent PLoS paper will be in the next release of ChEMBL). Alternatively, to view the data in the ChEMBL web interface, follow these steps:
  • On the home page, enter 'GSK_PKIS' in the search box and click on the 'Assays' button...


  • On the 'Please select...' menu on the right, choose 'Display Bioactivities'...
















  • Again, on the 'Please select...' menu on the right, choose 'Download All Data (TAB)' to download the data as a tab-separated spreadsheet...



To complement these datasets, other data for these compounds held in ChEMBL, such as that extracted from the medicinal-chemistry literature, may be downloaded in CSV format here

For information about obtaining the compound set for screening, please contact Bill Zuercher at GSK.

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