Integrating AI, Big Data and Smart Drug Design against 'Superbugs'

The World Health Organization (WHO) has identified antibiotic resistance as an urgent serious global threat. Acinetobacter baumannii is among the three WHO top-priority ‘superbugs’ against which polymyxins are the last- resort and no new antibiotics will be available in the near future. Unfortunately, kidney toxicity has limited the optimal use of polymyxins and resistance has emerged. We recently developed structure-activity-toxicity relationship models for polymyxins, and synthesised ~1,300 analogues for mechanistic investigations. This project will be the first to employ cutting-edge all-atom molecular dynamic simulations, Big Data, machine learning, and artificial intelligence to design new-generation polymyxins, and target the imperative global challenge.