Chemistry
Computational Docking in Drug Binding Mode Prediction
Quick fact
Computational docking can screen millions of chemical compounds in silico, ranking them by predicted binding affinity and cutting the time and cost of drug discovery from years to months. Yet, despite its power, docking predictions are accurate only about half the time, which is why they are used as a filter, not a final answer.
Why this is interesting
You've probably seen computer models of drugs fitting into proteins like a key into a lock. But how does a computer actually figure out where a drug will bind?