User Tools

Site Tools


PREFILTER THE MCULE DATABASE (design a screening library)

  1. Go to HIT IDENTIFICATION / DIVERSE LIBRARY DESIGN to prepare a diverse subset of the Mcule database.
  2. You can adjust the template or build custom workflows by starting from scratch.
  3. You might run your workflow on all Purchasable compounds or choose any other molecule collections as input.
  4. In the workflow you can include various filters. For example, a reasonable prefiltering workflow might include Basic- or Advanced Property filter, SMARTS filter, Sampler, Product filter and Diversity selection.
  5. Optionally you can give a “Name”, add “Description” to the output collection and defined the maximum number of output entries
  6. Click on “RUN”
  7. After the search was finished, you can click on the “EXPORT” button in the top right corner and download your prefiltered database in SDF, SMILES, InChI, InChIKey, mcule ID formats.

Go back to use cases »

usecaseprefilter.txt · Last modified: 2014/01/01 15:52 by flack