Abstract
In any phytochemical drug discovery programme, one of the major issues is the appropriate selection of target plant species that may provide lead for new drug discovery and development. Conducting research without any working hypotheses may produce serendipitous discoveries, but the chances of success are much slimmer than any information-based targeted approach. Therefore, the plant selection process is extremely important for ensuring success. In recent years, there have been significant amounts of work involving applications of various mathematical modelling and computational techniques to predict medicinal properties of plants, and thus to provide information-based selection of plant materials for further studies aiming at potential drug discovery and development. This chapter presents an overview of methods and processes involved in plant selection by utilizing various mathematical modelling and computational techniques.