International Journal of Molecular Sciences, Vol.15, No.11, 20403-20412, 2014
The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
We report the discovery of aurora kinase inhibitor using the fragment-based virtual screening by multi-docking strategy. Among a number of fragments collected from eMololecules, we found four fragment molecules showing potent activity (> 50% at 100 mu M) against aurora kinase. Based on the explored fragment scaffold, we selected two compounds in our synthesized library and validated the biological activity against Aurora kinase.