Knowledge Base

Article ID: 706 - Last Modified:

Is there any way to find good-docking compounds that are dissimilar to my known actives?

You can use Canvas to find ligands that are dissimilar to the active set, either from the input ligands before docking, or from the docked ligands. From the Canvas interface, you can use the Diversity-Based Selection panel to choose diverse compounds that are dissimilar to your actives. There is also the Hole-Filling and Library Optimization panel, which optimizes a set of properties in addition to choosing dissimilar structures.

From the command line, you can use the utilities


The first program generates fingerprints for compounds. You can do this for the active set, and for the docked ligands or the input ligands. The second program selects a subset of dissimilar compounds from a database. If you use the '-ifp' option to specify the docking input or results fingerprints, and the '-ifp2' option to specify the active set fingerprints, the program generates a diverse set of compounds that avoids the chemical space of the active set.

Keywords: dissimilarity analysis, similarity scoring

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles