Computational design of multi-target kinase inhibitors

Abstract

As key regulators of every aspect of cell function, protein kinases are frequently associated with various human diseases. Therefore, protein kinase inhibition has become the second most important group of drug targets, after G-protein-coupled receptors. Owing to the complex and polygenic nature of diseases, designing multi-kinase small molecule inhibitors as potential therapies is gaining major consideration. Effective in silico drug design strategies are desired to identify multi-target kinase inhibitors. In this chapter, we summarize the two such effective computational strategies reported by our group to identify multi-target kinase inhibitors.