Data Sources page¶
Orion can ‘talk’ to data services or servers. Currently, FastROCS, MaaS (Molecules as a Service), and MacroMolecular Data Service (MMDS) are hooked up to Orion, allowing users to seamlessly transfer molecules and protein structures between Orion and the data servers.
- 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.
- MaaS allows searching of molecular databases containing billions of molecules in seconds. MaaS currently supports exact, fingerprint similarity, substructure, and title searches. Search output from MaaS can be send directly to Orion.
- 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.