Better compounds faster: the development and exploitation of a desktop predictive chemistry toolkit

Today's drug designer has access to vast quantities of data and an impressive array of sophisticated computational methods. At the same time, there is increasing pressure on the pharmaceutical industry to improve its productivity and reduce candidate drug attrition. We set out to develop a highly integrated suite of design and data analysis tools underpinned by the best predictive chemistry methods and models, with the aim of enabling multi-disciplinary compound design teams to make better informed design decisions. In this article we address the challenges of developing a powerful, flexible and user-friendly toolkit, and of maximising its exploitation by the design community. We describe the impact the toolkit has had on drug discovery projects and give our perspective on the future direction of this activity.

► We describe the development of a desktop predictive chemistry toolkit. ► The toolkit combines the best available science with intuitive user interfaces. ► A focus on exploitation activities increases the value of the toolkit. ► The toolkit has contributed to improvements in drug discovery productivity.