On the Difficulty to Rescore Hits from Ultralarge Docking Screens.

Summary: Scientists use powerful computers to search through billions of chemical shapes to find new medicines. Searching these giant "ultralarge" libraries finds better and stronger drug candidates than searching smaller ones. But there is a big catch! It is super hard to sort through millions of "hits" to pick the best few to actually make and test in the lab. This study looks back at ten big computer searches to see why picking the winners is so tricky.