Structure-Based Searching Overview

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To search databases using a chemical structure:

  1. Draw a structure or import a structure file:
  2. Upload the structure.
    Note: To successfully upload a structure, you must first open a structure-searchable file (CASREACT, DJSMONLINE, DRUGU, MARPAT, PS, REAXYSFILE, REGISTRY). To enter all structure-searchable files, open the STRUCTURE cluster.

    _STNext-Databases-Clusters-Structure.png

  3. When the structure uploads, an L-number generates (L1 in the example below). Enter the search (S) command, and then specify the type of search (EXA, FAM, CSS, or SSS), and scope of search (Sample (SAM), Full (FUL), Range (RAN), or Subset (SUB)).

    In the example below, I've specified a closed substructure search (CSS) with FULL scope.

    _STNext-StructureSearch-SearchOfUploadedLNumber.png