Virtual screening of chemical libraries for drug discovery

Virtual screening has become an established tool for lead generation. In recent years, the computational science behind these tools has evolved to become ever more sophisticated and diverse, whilst the quantity of published successes has continued to increase.

By understanding the origins of virtual screening, the theoretical limitations behind it, and the published examples of success, to understand the current and potential value of these techniques to drug discovery.

By reviewing the underlying science and current practice of virtual screening, this article demonstrates the ability of the methods to generate lead molecules.

Based on current literature and comparison with 'wet' screening techniques such as high-throughput screening and fragment screening, the author suggests areas that need to be addressed if the science of virtual screening is to fulfil its potential.