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ChemAxon KNIME Workflows
Various example workflows showing how ChemAxon tools can be used within KNIME
Contents of the package
- Reaction based enumeration
- Virtual compound library design is an essential part of ligand-based drug design. It can be approached by putting together virtual reaction steps in order to generate a library that is likely to be synthetised using common common pathways.
- Scaffold based enumeration
- Another way of creating a virtual compound library is taking a core structure or scaffold, sets of R-groups and build compunds from them. In this workflow it is done by using our Markush technology to create generic structure of the library and enumerate explicit structures.
- Molecule descriptors
- It is important to predict physico-chemical properties and generate other descriptors for virtual libraries. With them one can achieve a better understanding of the relationship of chemical structures and their properties.
- Clustering with KNIME
- Calculate fingerprints with ChemAxon and do clustering with KNIME nodes.
- Duplicate filtering
- Removes duplicate structures. It contains a prefiltering step that makes the workflow fast if there isn’t too much duplicates.