Flare Score kNN

Calculates predicted activity for molecules using a kNN model generated with Flare™ or the 'Flare Build kNN' node. If the model was generated using Cresset 3D field/shape similarity, the molecules must be pre-aligned in a manner consistent with the original model to make sensible predictions. The ‘pyflare’ executable with the ‘align.py’ python script or the 'Flare Align' node can be used to perform the alignment.

Please refer to the Flare manual for a detailed description of the science behind kNN models in Flare and the corresponding model building options.

This node wraps the ‘pyflare’ executable, 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 'pyflare Path' preference or the CRESSET_PYFLARE_EXE environment variable to point directly at the executable itself.

The Flare Score kNN 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 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.