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It is a function to search based on compound structure, ID or SD file.
Users can easily and quickly search for desired compound structures.

Screen Layout

화면구성이미지1

1. List of databases or subset to search
You can select the compound database provided by Chemiverse and the user-generated subset.
2. Compound Structure Search Tool
It is a tool to search for compounds based on the structure entered by the user.
2-1. Compound structure drawing tool
You can draw structures for compound search.
2-2. Compound structure search options
  • Substructure : Search for compounds that contain the entered compound structure.
  • Exact : Search for the same compound structure as the entered compound structure.
  • Similarity : Search for compounds similar to the input compound structure based on the similarity comparison algorithm of Chemiverse.
      The similarity value has a value between 0 and 1. As the value increases, similar structures are searched.
3. ID search tool
  • Exact search based on EQ Code, InChI and InChIKey provided by Chemiverse.
  • EQ Code : A compound code given by Chemiverse.
  • InChI : An abbreviation for International Chemical Identifier, which is an identifier of a compound designed to enable molecular information to be converted into a standard compound structure and to be retrieved from the web or database.
  • InChIKey : Similar to InChI, but an identifier that can not be converted to a compound structure.
4. SD file search tool
It is a function to perform Exact search of the compound structure included in the file based on the sd (or sdf) file which is a file format for storing the compound structure for use in a computer.

Tutorial 1 – Substructure search

※ It is recommended that you do not use selecting an entire database, because retrieval can take a very long time.
Substructure 검색
  • 1. Select 'Database / 10K'.
  • 2. Type the structure below into the compound structure search tool.
  • 3. Under Structure search options, select 'Substructure'.
  • 4. Run the search.
        검색버튼
  • 5. You can see the following results.

Tutorial 2 – Exact search

※ It is recommended that you do not use selecting an entire database, because retrieval can take a very long time.
Exact 검색
  • 1. Select 'Database / 10K'.
  • 2. Type the structure below into the compound structure search tool.
  • 3. Under Structure search options, select ‘Exact'.
  • 4. Run the search.
        검색버튼
  • 5. You can see the following results.

Tutorial 3 – Similarity search

※ It is recommended that you do not use selecting an entire database, because retrieval can take a very long time.
Similarity 검색
  • 1. Select 'Database / 10K'.
  • 2. Type the structure below into the compound structure search tool.
  • 3. Select 'Similarity' from the structure search option
        and enter '0.7' in the right score box.
        The score has a value between 0 and 1, and the
        closer to 1, the more similar structures are searched.
  • 4. Run the search.
        검색버튼
  • 5. You can see the following results.

Tutorial 4 – ID search

※ It is recommended that you do not use selecting an entire database, because retrieval can take a very long time.
아이디 검색
  • 1. Select 'Database / 10K'.
  • 2. Enter the following in the ID search tool.

    When EQ code is selected, 3141
    When InChIKey is selected, InChI=1S/C23H25FN2O3S2/c24-20-7-6-18-12-19
    (15-25-14-17-8-11-31(27,28)16-17)23(26-22(18)13-20)
    29-9-10-30-21-4-2-1-3-5-21/h1-7,12-13,17,25H,8-11,14-
    16H2/p+1/t17-/m1/s1
    When InChIKey is selected, YNJNLORIFQFZIX-QGZVFWFLSA-O

  • 3. Run the search.
        검색버튼
  • 4. You can see all the same result from EQ code,
        InChI ID, and InChIKey ID search.

Tutorial 5 – SD file search

※ It is recommended that you do not use selecting an entire database, because retrieval can take a very long time.
sd파일 검색
  • 1. Select 'Database / 10K'.
  • 2. Select 'Select File', and when the file selection
        window opens, select the desired sd file. (sample download)
  • 3. Run the search.
        검색버튼
  • 4. You can see the following results.