To date, drug discovery has been a major challenge due to limited knowledge of disease and difficulty in identifying the right molecular targets and drug candidates. Our research focuses on developing computational algorithms to support drug discovery by using bioinformatics methods, machine learning and optimisation algorithms. In particular, we have developed molecular docking programs to identify native binding modes of proteins, peptides, and small molecular compounds. Recently, we have also become interested in therapeutic applications of peptides (antimicrobial, anticancer, GPCR interacting, ion channel interacting) by studying the relationship between peptide molecular properties and biological activities observed in experiments. We work on modelling and simulation of proteins to study their structures and dynamics and to understand their functions. We have been involved in the development of membrane lipid force fields and more recently in the modelling of self-assembling monolayers on biochips.