Created: 2012-01-18 03:42:13      Last updated: 2012-01-18 22:42:28

Implementation of a simple bioisostere replacement workflow using the RDKit (2.0.0) nodes in KNIME (2.5.1).

Includes short list of classical bioisostere replacements (not exhaustive), selectable by the functional group to be transformed.

We added this control to the workflow as our own internal list of bioisostere replacements generated huge libraries for each structure fed into the workflow.

The bioisostere replacement list is stored in a tab separated text file, so can be replaced by the user's own list.

The RDKit nodes require installation of the 'community nodes' in KNIME. See http://tech.knime.org/community-installation

Based on simple sub-structure workflow by James Davidson
Modified to use SD/SMILES file as input, or manual SMILES entry, or database search.

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