CCDC GOLD Run Docking

This component runs GOLD on ligands from the input table. The supplied ligands must be in MOL2 or MOL format and must be suitable for input to GOLD, i.e. they are 3D structures of sufficient quality.

All other configuration is performed by uploading a valid GOLD conf file. All files specified in the conf file, i.e. those for the macromolecular target(s) and any required for cavity-definition, must exist and be readable. Note that any ligand file specified in the conf file will be ignored, as ligands are taken from the input table.

The docking solution poses will be included in the output table in MOL2 format as the column 'gold_soln'. All ancillary data produced by GOLD will be included in columns named as the corresponding data item in an output molfile would be.

Optionally, all solutions can be displayed in Hermes as soon as docking is finished.

Options

Start Hermes?

If this option is checked, Hermes will start and all solutions be loaded as soon as docking finishes.

Ligand column

A column containing ligand structures (in MOL2 or MOL format) suitable for input to GOLD.

GOLD configuration file

A valid GOLD configuration file must be uploaded.

Nodes

• Boolean Configuration1 ×
• Column Selection Configuration1 ×
• Component Input1 ×
• Component Output1 ×
• Local File Browser Configuration1 ×
• Show all 7 nodes

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Python 2 Integration (legacy)
• FeatureKNIME Quick Forms

Links

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