Models
This category contains 8 nodes.
Flare Build Activity Atlas
Generates an Activity Atlas™ for activity from a set of aligned molecules.
Flare Build Field QSAR
Generates a Flare™ 3D QSAR model for activity from a set of aligned molecules. Training set molecules are used to derive a set of 'sample positions' […]
Flare Build kNN
Generates a Flare™ kNN regression or classification model for activity from a set of molecules.
Flare Field Descriptors
Generates Cresset 3D field descriptors for a set of aligned ligands, which can be used to build machine-learning models. The molecules must be pre-aligned […]
Flare Model Info
Extracts information on the selected (Q)SAR model from a Flare™ project.
Flare Score Activity Atlas
Calculates the Novelty of molecules using an Activity Atlas™ model generated with Flare™ or the 'Flare Build Activity Atlas' node.
Flare Score Field QSAR
Calculates the predicted activity for molecules using a Field 3D-QSAR model generated with Flare™ or the 'Flare Build Field QSAR' node.
Flare Score kNN
Calculates predicted activity for molecules using a kNN model generated with Flare™ or the 'Flare Build kNN' node. If the model was generated using […]