Identification and development of orthosteric and allosteric inhibitors of human kinases

Virtual screening techniques, supported by molecular docking and molecular dynamics, are applied to identify compounds that inhibit the activity of human kinases involved in various diseases. The molecular mechanism of action may be based on interaction with the ATP binding site or with accessory and transient binding sites. The kinases under investigation include Src, Abl, Bcr-Abl, LIMK, ERK5, and c-RAF, all mainly involved in cancer.