Before revision:  Here, three putative binding sites were described through computational means, while URLanic compounds for each location were reached through virtual screening from a massive, PAIN-filtered flavonoid database . Virtual screening integrated several confirmation methods, including validation docking based on 2Dscore, cross-docking assays and positive and negative controls.
After revision:  Here, three putative binding sites were described through computational means, while URLanic compounds for each location were reached through virtual screening from a massive, PAIN-filtered flavonoid database . Virtual screening integrated several confirmation methods, including cross-docking assays and positive and negative controls.