KNIME Nodes

Cresset supplies a suite of KNIME nodes that wrap FieldAlign, XedeX and XedMin command line binaries together with a node for FieldView that enables the viewing of results in 3D together with their associated Fields. The nodes are simple to configure and use, enabling rapid construction of complex chemoinformatic workflows or standard approaches for assessment of new molecule designs. Best of all the KNIME nodes are free (although you will need a valid license for the underlying program that you wish to run – licenses to FieldView and XedMin are also available for free).

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FieldAlign gives you a detailed understanding of the observed activity, ADME and physicochemical properties of your molecules, and provides you with knowledge you can use to fine-tune specific properties into your leads.

FieldView is Cresset’s molecular Fields visualizer, available free to all Windows, Linux and Mac users, whether academic or industrial. FieldView is a powerful molecular viewer/editor that is designed to show molecules with their associated Field patterns and physicochemical properties.

Within KNIME, FieldView is a visualisation node, enabling you to study your molecules in 3D or view the results from a FieldAlign, XedeX or XedMin calculation.

XedeX is a conformation explorer that uses our unique XED force field. It is optimised to produce a small number of diverse, energy minimized ligand conformations. The performance of XedeX is exceptional, reproducing the ligand bioactive conformation in 100 conformations in the majority of drug-like ligands.

The unique XED force field lies at the heart of Cresset’s technology. The use of off-atom charges enables an improved description of intermolecular interactions and molecular fields. XedMin enables ligand minimization with the XED force field.