Virtual Screening (VS)

The computational evaluation of large compound libraries to identify molecules most likely to bind a drug target, used as a filter before experimental testing. Structure-based virtual screening uses molecular docking, while ligand-based approaches use pharmacophore models or similarity searching. Virtual screening can reduce the number of compounds to synthesize and test by orders of magnitude.

Beispiele

• Screening ZINC database (230M+ compounds) against a kinase target
• Pharma industry routinely screens 1-10M virtual compounds per campaign
• Hit rate improvement from ~0.01% (random) to ~1-5% (virtual screening)