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Article ID: 336 - Last Modified:

Is there a way to figure out specifically which compounds to buy from one library to supplement another? I need to decide if I want anything from a second library (external collection) to complement the first (internal collection), pick the ones I want, and output them as an sdf. Is this possible?

You can do this with the the Diversity-Based Selection panel in the Canvas GUI. To use this feature:

  1. Import both the existing library and the pool of compounds to choose from into a single project. Note the row numbers for the existing library.
  2. Use Applications → Binary Fingerprints to create a fingerprint for all compounds.
  3. Use View → Save As to create a custom view with the existing library.
  4. Open the Diversity-Based Selection panel from the Applications menu, with the following choices:

    a) Use the "Sphere" selection method.
    b) Change the Initialization method from "Random" to "Existing structures".
    c) Select the custom view to which the existing library was saved.
    d) Click the "Choose Compounds" button.

    With these options, a diverse collection will be selected that avoids the structures in the existing library, i.e., all diverse compounds will lie outside the spheres of the existing library structures. A custom view is created with this diverse set.
  5. Use View → Apply to Master, then in the Master View, export the structures in the view.

Keywords: hole filling, canvas, diverse, diversity, buy, compounds

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