What data is present in Fragnet Search?

The current datasets are:

  • MolPort “All stock compounds”, ~7M molecules (updated most months, using Feb 2021 at the time of writing)
  • ChemSpace Building Blocks, ~20M molecules (data from Feb 2021)
  • XChem DSI Poised library (DSiP) , 768 molecules
  • XChem Probing library, 239 molecules
  • XChem Spotfinder library, 96 molecules
  • A subset of the Enamine REAL database that is related to the XChem DSiP library, ~40M molecules

In total those generate 318,195,999 nodes and 1,805,193,565 edges in the Fragment Network graph database (as of February 2021).

The XChem libraries are used for fragment screening at the Diamond Light Source. For more information look here.

For more information on the MolPort data see here.