Flare Score Activity Atlas

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

Ideas with a low 'Novelty' don't expand our understanding of the SAR, while those with too high a value are potentially taking too bold a leap into the unknown. Designing compounds into the middle ground allows the SAR to be efficiently explored, giving the maximum understanding with the least synthetic effort.

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 Activity Atlas 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 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 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.