Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Final data set sizes and enrichment values resulting from DD runs. (a) Total number of molecules predicted as virtual hits remaining after the 11th DD iteration. Values are also reported in terms of percentage of ZINC15 entries that were retained (right vertical axis). (b) FPDE values resulting from the last iterations of DD experiments. (c) Enrichment values for top 10, top 100, and top 1000 selected virtual hits (in the test sets).
