Therefore, in the spite of many biological and pathological studies on several S100A9-mediated diseases, such as prostate cancer (Hermani et al., 2005), colorectal cancer (Kim et al., 2009), Alzheimer's disease (Horvath et al., 2015), and other neurodegenerative disorders (Gruden et al., 2017; Iashchishyn et al., 2018), atomic level knowledge is limited for SBVS or structure-based drug design of S100A9 inhibitors. Here, S100A9 is linked to prostate cancer.