Minimize Design Unit

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/SPRUCE

  • Product-based/SZYBKI

  • Role-based/Computational Chemist

  • Solution-based/Virtual-screening/Target Preparation

  • Solution-based/Hit to Lead/Target Preparation/Structural Data Preparation

  • Task-based/Target Prep & Analysis/Protein Preparation


This floe uses functionality in OEFF to minimize OEDesignUnits with various options related to flexible and fixed parts. The required input is a dataset with an OEDesignUnit.

Promoted Parameters

Title in user interface (promoted name)

Minimize Selection Parameters

Make specified residue atoms flexible (flex_residues): Allow the atoms in the specified residues to be flexible for the minimization (format is RESNAME:RESNUM:ICODE:CHAINID[:FRAGNO:ALTLOC] - separate multiple with | delimiter.

  • Type: string

Make DU site residue atoms flexible (flex_site_residues): Make design unit site residue atoms flexible, including a 5A buffer around these.

  • Type: boolean

  • Choices: [True, False]

Flexible atom predicate (minimize_pred): Predicate to define what atoms to be flexible during the minimization, this will subset the flexible (site-)residues. Multiple selections work as OR statements.

  • Required

  • Type: string

  • Default: [‘Polar H atoms’]

  • Choices: [‘All atoms’, ‘Heavy atoms’, ‘H atoms’, ‘Polar H atoms’, ‘Methyl H atoms’, ‘Backbone atoms’]