A prototype of a new type of software application that uses cutting edge IT & science to enable the rational structure-based design of new compounds for pharmaceutical R&D

The availability of crystallographic information for protein targets of pharmaceutical interest has dramatically increased in the recent years, even for those targets, such as trans-membrane receptors and ion channels, which until recently were considered extremely hard to crystallise. The availability and cost per calculation of high-performing computing through cloud-based infrastructure has also dramatically improved in the recent years. This has made the application of complex drug design methods and algorithms to the study of target-ligand interactions accessible to many more pharmaceutical researchers. Cresset have an existing set of products aimed at helping both computational and medicinal chemists with the design of molecules, calculating the 3D properties of molecules and their interactions with target proteins. There is a constant desire for new tools and scientific methods to facilitate the design process. As new methods are often highly compute intensive, these are ideally presented to researchers through cloud computing. We have carried out market research in this area and have received very positive feedback on our concept for a new software application that integrates cloud resources with a traditional interactive GUI for structure-based design. The market feedback also indicates that a cloudbased platform will become increasingly valuable over the next few years as a means of providing rapid access to novel science. Our research indicates that an application that combines this novel architecture with cutting edge science will provide a paradigm shift in the speed of new molecule design and in the exploitation of available crystallographic information on protein targets of pharmaceutical interest.