Table 2 from Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge

These 46 SMARTS queries come from Table 2 of:

    Dimitris K. Agrafiotis, Victor S. Lobanov, Maxim Shemanarev,
    Dmitrii N. Rassokhin, Sergei Izrailev, Edward P. Jaeger, Simson
    Alex, and Michael Farnum,
    Efficient Substructure Searching of Large Chemical Libraries: The
    ABCD Chemical Cartridge,
    Journal of Chemical Information and Modeling 2011 51 (12), 3113-3130
    https://doi.org/10.1021/ci200413e

The SMARTS queries are in Table 2 (pages 3122-3123). A copy of the original table is in 10.1021_ci200413e_Table_2.pdf .

The LibreOffice spreadsheet file 10.1021_ci200413e.ods contains three worksheets.

- The "Overview" sheet contains a summary of the data set.

- The "Table 2" sheet contains the table data.

- The "ID map" sheet contains a mapping from the labels used in Agrafiotis et al. to the labels used in the original papers.

This dataset is derived from two other data sets:

  Chemical Substructure Search in SQL
  Adel Golovin and Kim Henrick
  Journal of Chemical Information and Modeling 2009 49 (1), 22-27
  https://doi.org/10.1021/ci8003013
  See also doi:10.5281/zenodo.7116311

  Martin G. Hicks and Clemens Jochum
  Substructure search systems. 1. Performance comparison of the MACCS, DARC, HTSS,
  CAS Registry MVSSS, and S4 substructure search systems
  Journal of Chemical Information and Computer Sciences 1990 30 (2), 191-199
  https://doi.org/10.1021/ci00066a018
  See also doi:10.5281/zenodo.7116311

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