Data Sources page

Orion can ‘talk’ to data services or servers. Currently, MacroMolecular Data Service (MMDS) and FastROCS are hooked up to Orion, allowing users to seamlessly transfer molecules and protein structures between Orion and the data servers.

  • MMDS is a protein structure repository. It allows for easy access to project structures as well as structures from a corporate collection or the PDB, each prepared previously by Orion’s Spruce function. If electron density is present, structures can be analyzed for quality by the Iridium criteria. Visualization of structures, ligand interactions, active site density, and crystal and biological unit partners are provided. Selected structures can be retrieved as datasets for use in docking or structure-based design.

  • FastROCS is a method for retrieving all similar structures by shape and color (aligned chemical groups) using a GPU resource and a previously loaded database.