ligandfit

This pipeline runs phenix.ligand_pipeline downstream from DIMPLE if a SMILES code has been entered into to ISPyB. It is an automation system combining Phenix tools Xtriage, Phaser, eLBOW for generation of ligand restraints, phenix.refine, AutoBuild, and LigandFit. In favorable cases, it can produce a near-finished structure of a protein-ligand complex starting from minimal inputs, and can significantly reduce the manual effort required for more difficult structures.

The map/model viewer in SynchWeb displays the fitting results, along with some basic information about the dataset and the fitting quality:

Phenix documentation: https://phenix-online.org/documentation/reference/ligand_pipeline.html