MaaS Available Analogs

This is the most basic Floe among the generative Floes. It attempts to identify SAR ‘by catalog’ (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 hope of this Floe is to automate and add consistency to initial SAR generation.

Extra Required Parameters

  • Maximum Specific Results (integer) : Some auto-generated queries are non-specific and the results should be skipped. If a query returns more than this number of results, its results will be skipped.
    Default: 10000
  • Analog Searches (string) : What type of analog search(es) to perform for each input query molecule
    Default: [‘All’]
    Choices: All, Exact, ExactISM, ExactABS, ExactUNCOLOR, Substructure, Similarity
  • Input Molecule Dataset (data_source) : Set of key molecules for which you would like to identify analogs.
  • Output Dataset (dataset_out) : Output analog molecules.
    Default: Available_analogs