Activity Miner is a tool for generating a similarity or disparity matrix from a set of aligned molecules. The similarity matrix can be generated using either Cresset's 3D molecular fields or 2D fingerprints.
The disparity between a pair of molecules is calculated as the difference in their activity divided by the distance between them. In Activity Miner the distance between a pair of molecules is calculated from their 3D or 2D similarity.
The molecules must be pre-aligned if you are using Cresset's molecular fields - the falign program or Forge Align node are ideal for this.
This node wraps the Forge Activity Miner executable 'aminer', which must be installed with a valid license for this node to work. If this is installed in the default location on Windows, then it should be found automatically. Otherwise, you must either set the 'Cresset Home' preference setting or the CRESSET_HOME environment variable to the base Cresset software install directory. You may also set the 'aminer Path' preference setting or the CRESSET_ACTIVITYMINER_EXE environment variable to point directly at the executable itself.
The Activity Miner node can be configured to use additional resources to perform calculations. The time taken for the node to run will be drastically reduced using the Cresset's Engine Broker. To use this facility either set the 'Cresset Engine Broker' preference or the CRESSET_BROKER environment variable to point to the location of your local Engine Broker. If you do not currently have the Cresset Engine Broker then contact Cresset (email@example.com) for pricing on local and cloud based brokers.
For more information visit www.cresset-group.com or contact us at firstname.lastname@example.org.
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To use this node in KNIME, install the extension Cresset KNIME Nodes from the below update site following our NodePit Product and Node Installation Guide:
A zipped version of the software site can be downloaded here.
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