Cresset KNIME Nodes version 18.104.22.16839 by www.cresset-group.com
Generates an Activity Atlas model for activity from a training set of aligned molecules.
Activity Atlas is a probabilistic, qualitative method of analysing the SAR of a set of aligned compounds as a function of their electrostatic and shape properties. The method uses a Bayesian approach to take a global view of the data in a qualitative manner. Activity Atlas carries out three different analysis of the data:
Please refer to the Forge manual for a detailed description of the science behind Activity Atlas models in Forge and the corresponding model building options.
The "Regions explored" analysis allows the "Forge Score Activity Atlas" node to compute an 'Novelty' score for new molecules - if we made a new molecule, what would it tell us? The molecules with the highest 'Novelty' are those with small, controlled changes. 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 input molecules must be pre-aligned - the falign program or Forge Align node is ideal for this.
This node wraps the Forge Build executable 'fbuild', 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 "fbuild Path" preference or the CRESSET_FORGEBUILD_EXE environment variable to point directly at the executable itself.
The Forge Build 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 (email@example.com) for pricing on local and cloud based brokers.
To use this node in KNIME, install Cresset KNIME Nodes from the following update site: