Here’s one crucial thing to understand about molecular docking: Docking scores alone tell you nothing! Take...
Here’s one crucial thing to understand about molecular docking: Docking scores alone tell you nothing!
Take a look at the cyan molecule in the image. According to a conventional docking program, it ranks ~16,000th out of 1,2 million candidates for a cancer target. Still in the top 1.5 %, but you rarely pick the 16,000th compound in the list for testing. However, by using Aurlide’s AI-boosted virtual screening platform, the compound was ranked within top 50, selected for experimental testing and confirmed active!
Meanwhile, the orange molecule was selected as one of the top choices by the docking program—it was inactive.
Our cutting-edge approach reveals hidden gems that traditional docking misses. Are you ready to see what others overlook?