In a recent JCIM article, Schuffenhauer compares a few subset selection methods, and notes that some of them reduce the average complexity of the molecules. They put this in relation to other research that states that lead compounds with high complexity have higher activities. Recommended reading material for the holidays.

This post was originally posted as https://chem-bla-ics.blogspot.com/2005/12/subset-selection-mind-complexity.html.