Scaffold Analysis | Scaffold overlapping profiles finding | 'Common' scaffold detecting | Substructure mining

Created: 2018-07-26 11:05:27      Last updated: 2018-07-26 11:06:10

This workflow performs extraction and statistical analysis of Murcko scaffolds for compounds being active toward (a) different target(s). Specifically, overlapping scaffold profiles across different targets, scaffold clustering (using the Maximum Common Substructure as a measure of similarity), and substructure searching for the sake of 'common' scaffold enrichment is performed via this workflow. 

 

Requirements:

- Knime v3.4

- KNIME ‘Trusted Community Contributions (3.4)’:

1) RDKit KNIME

2) Marvin Chemistry

3) KNIME Core Chemisry

 

Installation:

- Download the workflow (*.knwf file)

- Start your KNIME environment

- Import workflow

 

 

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