diff --git a/pyproject.toml b/pyproject.toml
index af2b9107..0a38d4e9 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -57,7 +57,7 @@ dependencies = [
     "meeko",           # for molecular docking preparation
     "numpy",           # for numerical operations
     "pandas>=1.3.5",   # for data parsing and analysis
-    "posebusters==0.2.12", # for protein-ligand structure scoring
+    "posebusters==0.3.1", # for protein-ligand structure scoring
     "plotly",          # for plotting
     "pre-commit",      # hooks for applying linters on commit
     "prody",           # for protein data parsing