Generates a Forge™ 3D QSAR model for activity from a set of aligned molecules. Training set molecules are used to derive a set of 'sample positions' around the molecules based on their field points, which can be used to probe any molecule for the electrostatic potential or for the volume taken up at those positions. The data matrix derived from sample values is then processed by partial least squares (PLS) to derive an equation that describes activity.
Please refer to the Forge manual for a detailed description of the science behind Field QSAR models in Forge and the corresponding model building options.
The molecules must be pre-aligned - the falign program or the 'Forge Align' node are ideal for this.
This node wraps the Forge Build executable 'fbuild', 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 or the CRESSET_HOME environment variable to the base Cresset software install directory. You may also set the 'fbuild Path' preference or the CRESSET_FORGEBUILD_EXE environment variable to point directly at the executable itself.
The Forge Build Field QSAR 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 (firstname.lastname@example.org) for pricing on local and cloud based brokers.
For more information visit www.cresset-group.com or contact us at email@example.com.
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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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