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.

Underpinning all of this work is chemistry, but each project places different demands on the chemistry community. ‘I think what is really important for the study that’s going to look at a whole series of different individuals is to develop techniques, measurement techniques or imaging techniques, that can explore completely new dimensions of patient data space’ offered Leroy Hood, co-founder of the institute for systems biology in Seattle, US. ‘So I think what is really going to be critical is … the development of highly miniaturised, highly effective devices for being able to make measurements. For example, I’d like to have a microfluidic chip that could measure 2500 proteins in the blood accurately. … There are new chemical approaches that I think within 5 years will enable us to do this and then convert these assays on to a microfluidic platform so you can take a fraction of a droplet of blood and in 5 minutes you can make 2500 measurements. It will let you assess wellness for near 50 major organs, so these are the kind of things we need.’

These tests would need to be fast, highly specific and work with minuscule samples, but there is also the demand for these techniques to be cheap: ‘we need to be able to make reagent technologies for genome sequencing, for example, at a much more affordable price’ adds Vijay Chandru, chairman of Strand Life Sciences in India, where he’s been overseeing the development of a virtual human liver. ‘That requires innovation from chemistry. You talk about a thousand dollar genome but it really is much more expensive to actually sequence a genome and I believe that chemistry can bring the cost down.’

Hood also argues that we need to improve our ability to see on the macro scale at molecular resolution in order to better understand our most complex organs: ‘the other thing that I think is really critical is imaging. I think in the end the only way we’re ever going to understand the brain is to be able to do molecular in vivo imaging in the context of whatever operations you’re interested in.’

Peter Coveney of University College London wants chemists to push out of their comfort zone: ‘What I’m interested in is chemists looking at life in a more interesting way. That means studying systems out of equilibrium. It still shocks me how much of chemistry is stuck in an old fashioned equilibrium style approach, and studying complicated non-equilibrium systems begins to address these network issues. And also the patient specificity and accuracy of the calculations that we’re alluding to is something that these people need to address.’

Finally, Christian Jacob, from the University of Calgary, Canada, pointed out that more data and more complicated models will require researcher teams with a wider range of skills. ‘We also need more computational chemists, because there’s actually a huge gap between people who gather the data and who is going to build the metadata, the meta models around the data. Eventually they have to be encouraged to actually be able to work with the data.’

So, can your work help create a virtual human?

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