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

<p>These 46 SMARTS queries come from Table 2 of:</p> <p>&nbsp;&nbsp;&nbsp; Dimitris K. Agrafiotis, Victor S. Lobanov, Maxim Shemanarev,<br> &nbsp;&nbsp;&nbsp; Dmitrii N. Rassokhin, Sergei Izrailev, Edward P. Jaeger, Simson<br> &nbsp;&nbsp;&nbsp; Alex, and Michael Farnum,<br> &nbsp;&nbsp;&nbsp; Efficient Substructure Searching of Large Chemical Libraries: The<br> &nbsp;&nbsp;&nbsp; ABCD Chemical Cartridge,<br> &nbsp;&nbsp;&nbsp; Journal of Chemical Information and Modeling 2011 51 (12), 3113-3130<br> &nbsp;&nbsp;&nbsp; <a href="https://doi.org/10.1021/ci200413e">https://doi.org/10.1021/ci200413e</a></p> <p>The SMARTS queries are in Table 2 (pages 3122-3123). A copy of the original table is in 10.1021_ci200413e_Table_2.pdf .</p> <p>The LibreOffice spreadsheet file 10.1021_ci200413e.ods contains three worksheets.</p> <p>- The &quot;Overview&quot; sheet contains a summary of the data set.</p> <p>- The &quot;Table 2&quot; sheet contains the table data.</p> <p>- The &quot;ID map&quot; sheet contains a mapping from the labels used in Agrafiotis et al. to the labels used in the original papers.</p> <p>This dataset is derived from two other data sets:</p> <p>&nbsp; Chemical Substructure Search in SQL<br> &nbsp; Adel Golovin and Kim Henrick<br> &nbsp; Journal of Chemical Information and Modeling 2009 49 (1), 22-27<br> &nbsp; https://doi.org/10.1021/ci8003013<br> &nbsp; See also doi:10.5281/zenodo.7116311</p> <p>&nbsp; Martin G. Hicks and Clemens Jochum<br> &nbsp; Substructure search systems. 1. Performance comparison of the MACCS, DARC, HTSS,<br> &nbsp; CAS Registry MVSSS, and S4 substructure search systems<br> &nbsp; Journal of Chemical Information and Computer Sciences 1990 30 (2), 191-199<br> &nbsp; https://doi.org/10.1021/ci00066a018<br> &nbsp; See also doi:10.5281/zenodo.7116311</p> <p>See the README for full details.</p>