MaaS Available Analogs

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 the most basic floe among the generative floes. It attempts to identify the Structure-Activity Relationship (SAR) ‘by catalog’ (by looking for interesting analogs in databases of available compounds) rather than by synthesis. While this is rudimentary from a generative perspective, the availability of compounds that have already been synthesized is highly beneficial. Rather than attempting to create completely unknown molecules, instead, this floe searches for all analog molecules using a large number and wide variety of search types. While these searches could be carried out by hand, the goal of this floe is to automate and add consistency to initial SAR generation.

Promoted Parameters

Title in user interface (promoted name)

Analog 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

Similarity Search types (sim_search): Selects the fingerprint type(s) for similarity searches to use.

  • Type: string

  • Default: [‘CircularVS’]

  • Choices: [‘Circular’, ‘Tree’, ‘CircularVS’, ‘TreeVS’]

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

Analog Searches (analog_searches): What type of analog search(es) to perform for each input query molecule.

  • Required

  • Type: string

  • Default: [‘All’]

  • Choices: [‘All’, ‘Exact’, ‘ExactISM’, ‘ExactABS’, ‘ExactUNCOLOR’, ‘Substructure’, ‘Similarity’]

Force Query Type (force_query): Force SMI queries to run by the specified backend engine.

  • Type: string

  • Default: MDL

  • Choices: [‘MDL’, ‘SMARTS’]

Maximum Hits Per Query (max_hits_per_query): Limit number of hits/query to this value. Note the service itself has an internal limit of 10 K.

  • Required

  • Type: integer

  • Default: 100

Maximum Specific Results (max_hits):

Some auto-generated queries are nonspecific and the results should be skipped. If a query returns more than this number of results, its results will be skipped. The default is the internal hit limit of the MaaS service.

  • Required

  • Type: integer

  • Default: 10000

MaaS Listing (service_info): Generate a directory of the database(s) available from the MaaS service as a floe report.

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Verbosity (verbosity): Sets the output logging verbosity.

  • Type: string

  • Default: warning

  • Choices: [‘info’, ‘warning’, ‘error’, ‘debug’, ‘ddebug’]