Calculates the Novelty of molecules using an Activity Atlas™ model generated with Forge™ or the 'Forge 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 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 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 (firstname.lastname@example.org) for pricing on local and cloud based brokers.
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
A zipped version of the software site can be downloaded here.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to email@example.com, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.