These nodes have been developed by the Research IT and Computational Drug Discovery groups 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.
This feature includes nodes for working with authenticated file shares and other utility code and nodes geared towards pharmaceutical research with an emphasis on medicinal and computational chemistry. The nodes typically focus on SAR data manipulation and interpretation but also include a generic 2D/3D scatterplot viewer.
The current set of nodes provides functionality for:
1. Upload / Download / List files with Authentication
2. Multiple Chemical Formats Reader
3. Multimolecule Chemical Sketcher
4. XLS Coloured Writer
5. Multiobjective Ranking by Pareto or Desirability
6. Manipulating Structural Fingerprints.
7. Virtual Screening Metrics
8. Plane of Best Fit Calculator
9. Matched Pairs & Free Wilson Matched Pairs Analysis
10. Various Viewers (2D/3D Scatterplot, Activity Cliffs, Similarity)
11. Molecule Difference Checker
For developers, we also include a framework for simplification of chemical structure conversion. 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.
The source code can be accessed at https://anonymous:firstname.lastname@example.org/svn/nodes4knime/trunk/org.erlwood.