In virtual screening (VS), compounds similar to known ligands of a target under investigation often build the starting point for drug development. This approach follows the similar property principle stating that structurally similar compounds are more likely to exhibit similar biological activities (exceptions are so-called activity cliffs). For computational representation and processing, compound properties can be encoded in form of bit arrays, so-called molecular fingerprints, e.g. MACCS and Morgan fingerprints. Compound similarity can be assessed by measures such as the Tanimoto and Dice similarity. This workflow shows how to use these encodings and comparison methods. VS is here conducted based on a similarity search.
Used extensions & nodes
Created with KNIME Analytics Platform version 4.5.0 Note: Not all extensions may be displayed.
By using or downloading the workflow, you agree to our terms and conditions.
Discussions are currently not available, please try again later.