What is the difference between virtual screening and high throughput screening in drug design?

Answer 1

Virtual screening means, "screening in the computer." This includes ligand-based methods such as shape matching and fingerprint methods for which the structure of the target need not been known. It can also apply to target-based methods such as docking. It can also apply to hybrid methods, such as pharmacophore methods, which may be derived from the target, from known ligands, or both.

High throughput screening (HTS) is a brute force experimental method in which thousands, sometimes millions of compounds are screened robotically.


There is a huge literature on both topics. One paper that compares virtual screening head-to-head with HTS is:


Babaoglu, B, Simeonov, A, Irwin JJ, Nelson ME, Feng B, Thomas CJ, Cancian L, Costi MP, Maltby DA, Jadhav A, Inglese J, Austin CP and Shoichet BK, A comprehensive mechanistic analysis of hits from high throughput and docking screens against beta lactamase, J. Med. Chem.(2008) 51, 2502-11.