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

Figure 1

Enrichment plot for AR. Legend: blue dotted line: random hit rate, pink line: eHiTS docking score-based enrichment for strong and moderate binders (i.e., strong Log_IC50mean=−7.7,stdev=0.7, moderate Log_IC50mean=−5.1,  stdev = 0.6, probe DHT) from two crystal structures (1XNN and 2AMA), yellow line: LASSO DUD AR androgen receptor trained ligands (ChemSpider value with strong and moderate binding ligands as “hit” criteria), light blue: eHiTS minimum energy docking score from two crystal structures using strong binder hit criteria only (crystal structures 1XNN and 2AMA), purple: DUD LASSO using strong binders hit criteria only.