<h4>Background</h4>Fatty acid binding protein 5 (FABP5) is implicated in hepatocellular carcinoma (HCC) progression and represents a potential therapeutic target.<h4>Methods</h4>We integrated machine learning-based virtual screening, molecular docking and molecular dynamics simulations to identify natural compounds with high binding affinity to FABP5. The gene discussed is FABP5; the disease is hepatocellular carcinoma.