Docking Score to Ki/IC50: The Conversion (with Worked Example)

By BioDockify Computational Research Team · September 3, 2026 · Concepts

Convert a docking score to Ki or IC50 honestly: the free energy relation, a worked calculation, the error bars nobody quotes, and calibration within a series.

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

Key References

• Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking. J Comput Chem. 2010;31:455-461. doi:10.1002/jcc.21334
• Cheng Y, Prusoff WH. Relationship between the inhibition constant (Ki) and the concentration of inhibitor (IC50). Biochem Pharmacol. 1973;22:3099-3108.
• Gaulton A et al. The ChEMBL database in 2017. Nucleic Acids Res. 2017;45:D945-D954. doi:10.1093/nar/gkw1074

Scope & Limitations

A docking-score-derived Kd is an order-of-magnitude estimate at best; it never substitutes for a measured value