Fragment-Based Virtual Screening (FBVS)

Virtual screening (VS) is a widely used technique in the early stages of drug discovery that computationally selects promising drug candidates from large compound libraries. Modern libraries contain millions to hundreds of millions or more compounds, making it impractical to apply conventional docking calculations to all of them. We research fragment-based VS (FBVS), which dramatically reduces computational cost by focusing on common substructures (fragments) shared among compounds and reusing docking results at the fragment level.

• Fragment-level docking: Compounds are decomposed into fragments for docking, and results for shared fragments are reused across different compounds to accelerate large-scale VS
• pre-screening: Rough compound evaluation based on individual fragments or fragment pairs enables computations more than 1,000-fold faster than conventional methods