Data Sources Page
Orion typically has connected to web services, such as FastROCS®, MaaS, and MMDS, to transfer molecules and protein structures to Orion and to search molecular databases containing billions of molecules.
The new Molecule Search feature provides a more functional workflow for ultrafast, streamlined searches of large databases. It offers the same capabilities as Maas and FastROCS in one convenient tool. It also provides easy transfer of structures to Orion. Molecule Search can perform searches in 2D using fingerprint similarity; in 3D using FastROCS; with substructures; with exact match using search terms; and by molecule title. The 3D search results depict structures in 2D, in 3D with query overlay, and with shape, color, and 2D similarity.
MaaS and FastROCS on Request
Customers with access to MaaS and FastROCS may request these facilities be turned off once they have migrated to Molecule Search.
For SaaS customers, the Data Sources page will be retitled “Macro Molecules” and will include only MMDS.
For managed service customers, the transition depends on whether MaaS or FastROCS services are in use:
Customers with MaaS or FastROCS will have the same Sources page. These services are deprecated.
Customers with MMDS only will have the new Macro Molecules page.
Customers without MMDS, MaaS, or FastROCS will not have a page for data sources.
MacroMolecular Data Service (MMDS) is a protein structure repository that allows the transfer of molecules and protein structures to Orion. MMDS remains fully available to Orion users.
MMDS offers access to project structures, as well as structures from corporate collections or the PDB, each prepared by the Spruce function of Orion. 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.
