29 January, 2008. The Journal of American Chemical Society published online Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases, the study by Prof. Peter Coveney and collegues at Dpt. of Chemistry - University College London - which took to a sequence of simulations performed across several supercomputers on the UK's National Grid Service and the US TeraGrid, and ran to validate a method that one day could be used to tailor personal drug treatments for HIV patients developing resistance to their drugs.

This is an early example of VPH application based on the collaboration between clinicians and scientists, to explore the scope of patient-specific medical treatments based on modern modelling and simulation methods which allow to predict the effects of a drug and see what is happening at organ, tissue, cell and molecular level.

Prof. Coveney explains: This study represents a first step towards the ultimate goal of ‘on-demand’ medical computing, where doctors could one day ‘borrow’ supercomputing time from the national grid to make critical decisions on life-saving treatments. For example, for an HIV patient, a doctor could perform an assay to establish the patient’s genotype and then rank the available drugs’ efficacy against that patient’s profile based on a rapid set of large-scale simulations, enabling the doctor to tailor the treatment accordingly.We have some difficult questions ahead of us, such as how much of our computing resources could be devoted to helping patients and at what price. At present, such simulations – requiring a substantial amount of computing power – might prove costly for the National Health Service, but technological advances and those in the economics of computing would bring costs down.