Navigation Links
Virtual human in HIV drug simulation
Date:1/29/2008

The combined supercomputing power of the UK and US national grids has enabled UCL (University College London) scientists to simulate the efficacy of an HIV drug in blocking a key protein used by the lethal virus. The method an early example of the Virtual Physiological Human in action could one day be used to tailor personal drug treatments, for example for HIV patients developing resistance to their drugs.

The study, published online today in the Journal of the American Chemical Society, ran a large number of simulations to predict how strongly the drug saquinavir would bind to three resistant mutants of HIV-1 protease, a protein produced by the virus to propagate itself. These protease mutations are associated with the diseases resistance to saquinavir, an HIV-inhibitor drug.

The study, by Professor Peter Coveney and colleagues at the UCL Department of Chemistry, involved a sequence of simulation steps, performed across several supercomputers on the UKs National Grid Service and the US TeraGrid, which took two weeks and used computational power roughly equivalent to that needed to perform a long-range weather forecast.

The idea behind the Virtual Physiological Human (VPH) is to link networks of computers across the world to simulate the internal workings of the human body. The VPH mainly a research initiative at present allows scientists to simulate the effects of a drug and see what is happening at the organ, tissue, cell and molecular level.

Although nine drugs are currently available to inhibit HIV-1 protease, doctors have no way of matching a drug to the unique profile of the virus as it mutates in each patient. Instead, they prescribe a course of drugs and then test whether these are working by analysing the patients immune response. One of the goals of VPH is for such trial and error methods to eventually be replaced by patient-specific treatments tailored to a persons unique genotype.

Professor Peter Coveney says: 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 patients genotype and then rank the available drugs efficacy against that patients 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.

For the moment, Professor Coveneys group is continuing to look at all the protease inhibitors in a similar way. The VPH initiative, now underway with 72 million euros of initial funding from the EU, will boost collaboration between clinicians and scientists to explore the scope for patient-specific medical treatments based on modern modelling and simulation methods.


'/>"/>

Contact: Jenny Gimpel
j.gimpel@ucl.ac.uk
44-020-767-99726
University College London
Source:Eurekalert

Related biology news :

1. Gene regulation, not just genes, is what sets humans apart
2. Antioxidant overload may underlie a heritable human disease
3. Facial attraction -- choice of sexual partner shaped the human face
4. Humans fostering forest-destroying disease
5. SRMs track fire retardants in humans and environment
6. St. Jude influenza survey uncovers key differences between bird flu and human flu
7. Human derived stem cells can repair rat hearts damaged by heart attack
8. Influence of sex and handedness on brain is similar in capuchin monkeys and humans
9. Gene regulation in humans is closer than expected to simple organisms
10. Pittsburgh scientists identify human source of stem cells with potential to repair muscle
11. Researchers developing device to predict proper light exposure for human health
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:4/17/2017)... -- NXT-ID, Inc. (NASDAQ: NXTD ) ("NXT-ID" or ... 2016 Annual Report on Form 10-K on Thursday April 13, 2017 ... ... Investor Relations section of the Company,s website at http://www.nxt-id.com  under ... http://www.sec.gov . 2016 Year Highlights: ...
(Date:4/11/2017)... Research and Markets has announced the addition of the ... ... grow at a CAGR of 30.37% during the period 2017-2021. ... prepared based on an in-depth market analysis with inputs from industry ... over the coming years. The report also includes a discussion of ...
(Date:4/5/2017)... April 5, 2017  The Allen Institute for Cell ... Explorer: a one-of-a-kind portal and dynamic digital window into ... data, the first application of deep learning to create ... cell lines and a growing suite of powerful tools. ... these and future publicly available resources created and shared ...
Breaking Biology News(10 mins):
(Date:10/12/2017)... ... October 12, 2017 , ... BioMedGPS announces ... addition of its newest module, US Hemostats & Sealants. , SmartTRAK’s US Market ... hemostats, fibrin sealants, synthetic sealants and biologic sealants used in surgical applications. BioMedGPS ...
(Date:10/11/2017)... , ... October 11, 2017 , ... Personal eye wash is a basic first aid ... at a time. So which eye do you rinse first if a dangerous substance enters ... Plum Duo Eye Wash with its unique dual eye piece. , “Whether its dirt ...
(Date:10/11/2017)... ... October 11, 2017 , ... Disappearing forests and increased emissions are ... 5.5 million people each year. Especially those living in larger cities are affected by ... in one of the most pollution-affected countries globally - decided to take action. , ...
(Date:10/10/2017)... PA (PRWEB) , ... October 10, 2017 , ... ... City Science Center’s FirstHand program has won a US2020 STEM Mentoring Award. Representatives ... the award for Excellence in Volunteer Experience from US2020. , US2020’s mission is ...
Breaking Biology Technology: