A high quality lead or drug candidate requires a balance of many properties, including potency, selectivity, absorption, distribution, metabolism, elimination (ADME) and safety.

Synthesising compounds and generating experimental data, even using modern high-throughput methods, is time-consuming and expensive. Therefore, the opportunity to explore new compound ideas has been limited. An experienced medicinal chemist can easily generate enough ideas to keep a team of synthetic chemists and biologists busy and each idea must be carefully considered. In this scenario, the risk is that opportunities to quickly identify high quality compounds may be missed, as the tendency to quickly focus on a relatively small range of chemical diversity prevents a broad search of chemical possibilities. The emergence of predictive in silico models of the properties of potential drug compounds offers the ability to quickly..........