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

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The availability of crystallographic information for protein targets of pharmaceutical interesthas dramatically increased in the recent years, even for those targets, such as trans-membranereceptors and ion channels, which until recently were considered extremely hard to crystallise.The availability and cost per calculation of high-performing computing through cloud-basedinfrastructure has also dramatically improved in the recent years. This has made theapplication of complex drug design methods and algorithms to the study of target-ligandinteractions accessible to many more pharmaceutical researchers.Cresset have an existing set of products aimed at helping both computational and medicinalchemists with the design of molecules, calculating the 3D properties of molecules and theirinteractions with target proteins. There is a constant desire for new tools and scientificmethods 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 onour concept for a new software application that integrates cloud resources with a traditionalinteractive GUI for structure-based design. The market feedback also indicates that a cloudbasedplatform will become increasingly valuable over the next few years as a means ofproviding rapid access to novel science.Our research indicates that an application that combines this novel architecture with cuttingedge science will provide a paradigm shift in the speed of new molecule design and in theexploitation of available crystallographic information on protein targets of pharmaceuticalinterest.