LASSO-ing Potential Nuclear Receptor Agonists and Antagonists: A New Computational Method for Database Screening

Figure 2

Enrichment plot for ER. Legend: purple dotted line: random hit rate, blue line: the minimum eHiTS docking score reported for two different crystal structures (Min_eHiTS, crystal structure = 3ERT and 1GWR), pink: using the default LASSO descriptors (LASSO-def), yellow: using the DUD AR agonist-trained descriptors as found on ChemSpider (agonist DUD LASSO), light blue: using the DUD AR antagonist trained descriptors as found on ChemSpider (antagonist DUD LASSO).