Substructure querying | R-group decomposition | Functional groups analysis

Created: 2018-07-26 11:19:36      Last updated: 2018-07-26 11:23:52

This workflow creates maximum common substructure (MCS) out of the provided structures and then substructure mining using MCS as a structural query is performed. Obtained hits are then subjected to R-group decomposition to explore their functional groups. Optionally, physicochemical descriptors for individual functional groups can be calculated.

 

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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