In this study, we applied a mixed computational and experimental strategy to repurpose approved small molecule drugs to identify inhibitor of CDK4/6 for HCC (Berman et al., 2000; Irwin and Shoichet 2005; Irwin et al., 2012; Li et al., 2012; Li et al., 2014; Huang and Wong 2016). The gene discussed is CDK4; the disease is hepatocellular carcinoma.