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,<br> Dmitrii N. Rassokhin, Sergei Izrailev, Edward P. Jaeger, Simson<br> Alex, and Michael Farnum,<br> Efficient Substructure Searching of Large Chemical Libraries: The<br> ABCD Chemical Cartridge,<br> Journal of Chemical Information and Modeling 2011 51 (12), 3113-3130<br> 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<br> Adel Golovin and Kim Henrick<br> Journal of Chemical Information and Modeling 2009 49 (1), 22-27<br> https://doi.org/10.1021/ci8003013<br> See also doi:10.5281/zenodo.7116311 Martin G. Hicks and Clemens Jochum<br> Substructure search systems. 1. Performance comparison of the MACCS, DARC, HTSS,<br> CAS Registry MVSSS, and S4 substructure search systems<br> Journal of Chemical Information and Computer Sciences 1990 30 (2), 191-199<br> https://doi.org/10.1021/ci00066a018<br> See also doi:10.5281/zenodo.7116311 See the README for full details.