Erl Wood Cheminformatics nodes for KNIME

About the nodes

These nodes have been developed by the Computational Drug Discovery group at Erl Wood, United Kingdom . They are provided for free as part of Eli Lilly’s KNIME precompetitive strategy towards improving the efficiency of drug design worldwide.

The nodes are generally geared towards pharmaceutical research with an emphasis on the medicinal and computational chemist being the end user. The nodes typically focus on SAR data manipulation, interpretation, and viewing.

The current set of nodes provides functionality for:

1. Multiple Chemical Formats Reader.

2. Text Editor Input.

3. Multiobjective Ranking by Pareto or Desirability.

4. Manipulating Structural Fingerprints.

5. Merging Multiple Columns of Data.

6. Docking Jobs Managing Facilities.

7. Reaction Generation using Reaction Vectors.

8. Maximum Common Scaffold Calculations.

9. Matched Pairs Analysis.

10. Group Efficiency Calculator.

11. Various Viewers (JMol, Vida, Activity Cliffs, Similarity).

More nodes are to be added in the future. If you have any questions or identified any bugs then please report these to the Erl Wood forum and we will endeavour to reply as soon as possible.

Installing the nodes

To install the stable build of the Erl Wood Cheminformatics nodes on to your KNIME installation, simply add the following update site to the available software sites list http://tech.knime.org/update/community-contributions/release. For access to the latest Erl Wood nodes and bug fixes, add the nightly update site http://tech.knime.org/update/community-contributions/nightly.

Please have a look at the Erlwood forum for details or to post questions.

License

The Erlwood GPL Nodes ara released under GPLv3, the Erlwood Open Source Nodes under a special license.