0 ×

Forge Score Activity Atlas

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

Calculates the Novelty of molecules using an Activity Atlas model generated with Forge or the 'Forge Build Activity Atlas' node.

The molecules must be pre-aligned in a manner consistent with the original model to make sensible predictions - the falign program or the Forge Align node is 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 Activity Atlas 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

Structure column
The column in the prediction set to fit to the Activity Atlas model to calculate Novelty. The molecules must be pre-aligned.
Assign formal charges to moving molecules
If enabled, protonation states for the input molecules are set using Cresset's charging rules. Acids will be deprotonated, primary amines protonated, etc.

Input Ports

The molecules in the prediction set to fit to the Activity Atlas model to calculate Novelty. The molecules must be pre-aligned.
A Forge project containing an Activity Atlas model. The ‘Forge Build Activity Atlas’ node or fbuild program are ideal for creating the Forge project.

Output Ports

The input molecules with 'Novelty' information

Workflows

Update Site

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

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform.