Analysis of structure-selectivity relationships through single- or dual step selectivity searching using 2D molecular fingerprints
Dagmar Stumpfe, Hanna Geppert, Jürgen Bajorath · Chemistry Central Journal · 2009
We aim at the development of computational approaches for the study of structure-selectivity relationships and prediction of target-selective ligands. Therefore, we have designed 18 selectivity sets containing target-selective molecules and compounds that are comparably active against related targets (and thus non-selective). This compound collection of a total of 432 compounds focuses on eight targets belonging to four protein families and has enabled us to evaluate different in silico approaches to search for target-selective compounds [3].