Best Free Compound Libraries: ZINC, PubChem, ChEMBL, DrugBank

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

Free compound libraries for docking compared — ZINC, PubChem, ChEMBL, DrugBank and more: what each contains, formats, and which library fits which project type.

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

Key References

• Irwin, J.J. et al. ZINC20 — a free ultralarge chemical database for ligand discovery. J. Chem. Inf. Model. 60, 6065-6073 (2020).
• Gaulton, A. et al. The ChEMBL database in 2017. Nucleic Acids Res. 45, D945-D954 (2017).

Scope & Limitations

Library sizes and access policies evolve; verify current terms