Real time, collaborative 3D molecule design for preclinical drug discovery

Design of new molecules is a central task in the discovery of modern medicines. The properties of molecules and their biological responses are determined at the moment that a design is complete. Over the last 15 years a radical change in terms of the composition of Pharma R&D teams has occurred through increased usage of outsourcing (often in India, China or other low-cost locations). This change has resulted in teams of chemists that cross national, international and corporate boundaries yet work together on new molecule designs. Improving the productivity and success of these teams through radical change of the design process and the communication of the ideas and theories that underlies them promises better medicines for less investment. In this research Cresset are exploring new methods for design that intricately link together chemists, their designs and the biological responses that the molecules elucidate. The new science that we will be investigating uses cloud resources dynamically to provide real time feedback to the designer on the likely biological outcome of her design and enables them to communicate this across their team, no matter where they are located.