What can chemists do to help create a ‘virtual human’? At the American Association for the Advancement of Science (AAAS) 2014 meeting in Chicago, a panel of researchers set out their demands for the chemistry community.
Using multiple supercomputing resources at an unprecedented scale, we show how it is now becoming possible to reliably select the appropriate drug with which to treat an individual patient based on the strength of interaction of that drug with the patient’s own protein sequence. This is demonstrated in the case of HIV infection in which one wishes to know which of the several FDA approved drugs will be most effective against the HIV-1 protease target. These findings will be published on 14 February 2014, to coincide with the AAAS 2014 session on the Virtual Human: Helping Facilitate Breakthroughs in Medicine. Credit: D. Wright, B. Hall, O. Kenway, S. Jha, P. V. Coveney, “Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors”, Journal of Chemical Theory and Computation (2014), DOI: 10.1021/ct4007037
But what is a ‘virtual human’? Projects range from organ-on-a-chip microfluidic devices that might mimic a particular behaviour of a certain organ, through to detailed computer models that map the entire skeleton, or even simulate a human brain. Others take a broader approach, sampling thousands of biomarkers from thousands of healthy individuals to chart the variability and dynamism of human biochemistry.
It’s a subject that exists at the interfaces chemistry, biology, physics and computer sciences, and has obvious medicinal potential in allowing us to develop new drugs in silico or helping us to treat existing patients. (more…)