International Journal of Molecular Sciences (Nov 2014)
The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
Abstract
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 μM) 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.
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