Cresset KNIME Nodes version 184.108.40.20639 by www.cresset-group.com
FieldTemplater is a tool for comparing molecules using their electrostatic and hydrophobic fields in order to find common patterns. When applied to several structurally-distinct molecules with a common activity, FieldTemplater can determine the bioactive conformations and relative alignments of these molecules without requiring any protein information. Other pharmacophore generation packages simply attempt to generate a very crude idea of what the protein wants in terms of donor points, acceptor points and the like: FieldTemplater attempts to provide a full picture of how the active molecules bind, which features they use, what shape they are, and how different series can be compared.
The output of FieldTemplater is a set of 'templates': each template is a model of how the input molecules might align relative to each other in a protein active site.
FieldTemplater utilises Cresset's "field point" technology. Fields are a way of representing molecules in terms of their surface and electrostatic properties: positive and negative electrostatic fields, van der Waals effects and hydrophobic effects on and near the surface of a molecule. Field points are placed at regions where the field has a local maximum. They summarise the most important binding regions of a molecule and can be used both to visually compare fields of two molecules and to accurately determine the overall similarity of the fields of two different molecules.
This node wraps the Field Templater executable 'ftemplater', which must be installed with a valid license for 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 setting or the CRESSET_HOME environment variable to the base Cresset software install directory. You may also set the "ftemplater Path" preference setting or the CRESSET_FIELDTEMPLATER_EXE environment variable to point directly at the executable itself.
The FieldTemplater 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: