Macs in Chemistry

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ChEMBL 20 released

 

ChEMBL 20 has been released.

The updated database contains

  • * 1,715,135 compound records
  • * 1,463,270 compounds (of which 1,456,020 have mol files)
  • * 13,520,737 activities
  • * 1,148,942 assays
  • * 10,774 targets
  • * 59,610 source documents

A number of structural alerts have now been added these include Pfizer LINT filters, Glaxo Wellcome Hard Filters, Bristol-Myers Squibb HTS Deck Filters, NIH MLSMR Excluded Functionality Filters, University of Dundee NTD Screening Library Filters and Pan Assay Interference Compounds (PAINS) Filters. The PAINS annotation was created using the Vortex script described here.

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