IconForge Score Field QSAR0 ×

Cresset KNIME Nodes version 2.1.0.20539 by www.cresset-group.com

Calculates predicted activity for molecules using a field 3D-QSAR model generated with Forge or the 'Forge Build Field QSAR' node.

The molecules must be pre-aligned - the falign program or the 'Forge Align' node are ideal for this.

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.

This node wraps the Forge Score executable 'fscore', 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 "fscore Path" preference or the CRESSET_FORGESCORE_EXE environment variable to point directly at the executable itself.

The Forge Score 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 (enquiries@cresset-group.com) for pricing on local and cloud based brokers.

For more information visit www.cresset-group.com or contact us at support@cresset-group.com.

Options

Basic

Aligned molecules to build the QSAR model from
The column in the first input datatable containing the molecules to fit to the model. The molecules must be pre-aligned.
Assign formal charges to moving molecules
If checked, protonation states for the input molecules are set using Cresset's charging rules. Acids will be deprotonated, primary amines protonated, etc.
Automatic calculate number of PLS components
If checked, then the optimal number of components as determined by Forge or the Forge Build node will be used.
Number of PLS components when fitting compounds to the model
Manually sets the number of PLS components to use when fitting compounds to the model. The q^2/r^2 information for this setting can be viewed by using a Forge Project Viewer node or by using the Forge Model Info node on the Forge project containing the model.
Add columns for QSAR descriptors
If checked then additional columns are added to the output to include the QSAR descriptors capturing the field sample values for each molecule. Note that when this option is turned on, successor nodes cannot be configured until this node is executed.

Input Ports

The molecules in the prediction set to fit to the Field QSAR model. The molecules must be pre-aligned.
A Forge project containing a Field QSAR model. The ‘Forge Build Field QSAR’ node or the fbuild program can be used to create the Forge project.

Output Ports

The input molecules with their predicted activity and 'distance to model' information.

Workflows

Update Site

To use this node in KNIME, install Cresset KNIME Nodes from the following update site:

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