Theoretical modelling and design of safe covalent anti-cancer drugs (2012–2016)
Targeted covalent inhibitors are an emerging class of drugs that show outstanding potential in cancer therapy. This project will use detailed computational modelling to determine how covalent inhibitors can be designed to bind selectively to the epithelial growth factor receptor, an important target in cancer chemotherapy. Elucidation of the factors that control drug-receptor interactions will lead to the identification of new inhibitors that counteract the problems of drug resistance encountered with existing non-covalent drugs. This major medicinal-chemistry modelling project will be accompanied by a series of theoretical studies that will apply computational modelling to solve contemporary questions in organic chemistry.