Flare™ Align is a tool for aligning a set of molecules to one or more reference molecules in a pre-defined conformation.
The alignment is based on molecular fields (electrostatics, van der Waals and hydrophobic): each alignment is then scored using a mixture of field and shape similarity towards the reference molecule(s).
Flare Align molecular comparisons utilise Cresset's 'field point' technology. Field points are a way of representing molecules in terms of their surface and electrostatic properties: positive and negative electrostatic fields, van der Waals and hydrophobic effects on and near the surface of a molecule. Two molecules which both bond to a common active site tend to make similar interactions with the protein and hence have highly similar field point patterns. Flare Align thus aligns molecules such that both their field point patterns and the underlying fields are as similar as possible: this has been shown to correlate extremely well with the bioactive alignments.
Constraints can be set to bias the alignment algorithm and penalize results which do not satisfy the constraint.
Three types of constraints can be used with Flare Align:
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 setting or the CRESSET_HOME environment variable to the base Cresset software install directory. You may also set the 'pyflare Path' preference setting or the CRESSET_PYFLARE_EXE environment variable to point directly at the executable itself.
The 'Flare Align' 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 setting or set 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.
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