MaaS Substructure Search¶
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Solution-based/Hit to Lead/Generative Design
Task-based/Library Prep & Design/Substructure & Similarity Search
Product-based/MaaS
Role-based/Medicinal Chemist
Role-based/Cheminformatician
Description
This is a pure substructure search floe, accepting input of one or more SMARTS queries used as-is without processing or optimizing in any way. Annotated hits are returned from the selected MaaS database(s).
Promoted Parameters
Title in user interface (promoted name)
Search Options
Databases (database_names): Choose the database(s) to search. This is a static set of choices; not all may be available on your MaaS service.
Type: string
Default: [‘Enamine Complex (QED > 0.82 and No PAINS)’]
Choices: [‘Enamine Complex (QED > 0.82 and No PAINS)’, ‘Enamine Simple’, ‘FDA Approved Drugs - ChEMBL’, ‘Mcule ULTIMATE’, ‘MolPort SSC’, ‘SureChEMBL 20210101’, ‘WuXi GalaXi {MW<450}’, ‘Zinc2015 DrugLike/Available’]
Site-specific Databases (custom_database_names): Provide site-specific database(s) to search as a comma-delimited list. This will be specific to your MaaS service instance
Type: string
Queries (queries): One or more SMARTS queries to search: for multiple entries, delimit entries with a SPACE as other list delimiters are valid SMARTS tokens.
Required
Type: string
Known Analogs Dataset (known_molecules): Molecules that are already known to the user which should be eliminated from the output of this floe.
Type: data_source
Advanced Search Options
Max Hits (max_hits): Limit number of hits/query to this value. Note the service itself has an internal limit of 10 K.
Required
Type: integer
Default: 100
MaaS Listing (service_info): Generate a directory of the database(s) available from the MaaS service as a floe report.
Type: boolean
Default: False
Choices: [True, False]
Verbosity (verbosity): Sets the output logging verbosity.
Type: string
Default: warning
Choices: [‘info’, ‘warning’, ‘error’, ‘debug’, ‘ddebug’]