Hit \u2192 Lead: What To Do After Virtual Screening Finds Hits

By BioDockify Computational Research Team · September 18, 2026 · Virtual Screening

Hit to lead optimization — validating hits, SAR by catalog, selectivity panels, ADMET filtering, when MD simulation fits, and the definitions of hit vs lead vs candidate.

Read the complete article with tables, code and references on BioDockify.

Key References

• Hughes, J.P. et al. Principles of early drug discovery. Br. J. Pharmacol. 162, 1239-1249 (2011).
• Ferreira, L.G. et al. Molecular docking and structure-based drug design strategies. Molecules 20, 13384-13421 (2015).

Scope & Limitations

Computational hit-to-lead work generates prioritized hypotheses, not validated leads