Compound Databases for Virtual Screening Compared: ZINC, ChEMBL, Enamine and DrugBank

By BioDockify Computational Research Team · October 17, 2026 · Reference

Where the molecules come from: ZINC for ready-to-screen libraries, ChEMBL for bioactivity data, Enamine for make-on-demand scale, DrugBank for approved drugs - sizes, licensing, formats, and which database fits which screening stage.

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

Key References

• Irwin, J.J. & Shoichet, B.K. ZINC - a free database of commercially available compounds for screening. J. Chem. Inf. Model. 45, 177-182 (2005). DOI: 10.1021/ci049714+
• Gaulton, A. et al. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res. 40, D1100-D1107 (2012). DOI: 10.1093/nar/gkr777
• Wishart, D.S. et al. DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Res. 34, D668-D672 (2006). DOI: 10.1093/nar/gkj067
• Lyu, J. et al. Ultra-large library docking for discovering new chemotypes. Nature 566, 224-229 (2019).

Scope & Limitations

Library sizes grow continuously and licensing terms change - re-check both at project start; academic access differs from commercial Purchasable-now status changes with supplier inventory; always re-verify availability before ordering hits