ROCS Query Model Builder

Category Paths

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

  • Role-based/Computational Chemist

  • Product-based/ROCS

  • Product-based/FastROCS

  • Solution-based/Small Molecule Lead-opt/3D Similarity

  • Task-based/Virtual Screening - Ligand-Based

Description

The ROCS Query Model Builder is a tool to build models of OEShapeQuery that can be used as reference systems for ROCS and FastROCS.

ROCS Query Model Builder can be used for building a query from known ligands in their binding modes. The input ligands should be prepared by aligning the protein crystal structures in a OEDesignUnit. The query model builder constructs a ROCS query employing a few of the ligands that are most representative of the set as a whole.

Output from the ROCS Query Model Builder floe is a dataset of OEShapeQuery that can be used as reference systems for ROCS and FastROCS.

Promoted Parameters

Title in user interface (promoted name)

Shape Query Model Settings

Maximum molecules per model (max_mol_model): Maximum number of molecules to consider in building a Shape Query

  • Type: integer

  • Default: 3

Maximum number of models (max_models): Maximum number of Shape Query Models to Build

  • Type: integer

  • Default: 1