From WCG’s FightAIDS@Home

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As part of Office of Science and Technology Policy ‪#‎WHCitSci‬ forum, we are very happy to announce the second phase of our FightAIDS@Home project.

10 years of virtual simulations for FightAIDS@Home is considered the biggest drug docking experiment ever conducted. Now the challenge is to find the better drugs, fast.

That’s where Phase 2 and you come in. Join FightAIDS@Home to help support pioneering HIV research.

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Model of a complete HIV Virion with all of the component molecules

Summary
The team behind FightAIDS@Home is launching Phase 2 of the project, putting to use a more accurate simulation tool to help them determine which of the Phase 1 results merit further investigation. Phase 2 will also be applying this analysis technique at an unprecedented scale, which if proven successful, can benefit medical research not only for HIV but many other diseases as well.

There have been some amazing advances in the fight against the human immunodeficiency virus (HIV), including treatments that have improved and extended millions of lives. But the fight continues – HIV is continually mutating, and as it does it evolves resistance to existing treatments. With tens of millions of people currently living with HIV, and millions more infected every year, the search for more effective HIV treatments is as critical as ever. Our team is therefore launching a new phase of HIV research to build on the success of the first phase and more accurately analyze the most promising drug candidates we’ve identified so far.

For almost a decade, FightAIDS@Home has contributed to this fight by exploring different ways of disabling the virus. World Community Grid members have provided my team an unprecedented amount of computing power, enabling us to investigate a huge number of potential cures. To date, volunteers have performed over 20 billion comparisons between candidate chemicals and different binding sites on the virus. Along the way, our team has improved the tools used in the fight, by developing – and validating – software tools to simulate chemical binding, and discovering new potential binding sites for drugs to attack. These tools have even supported other medical research efforts, both on World Community Grid and elsewhere.

The massive success of FightAIDS@Home has also generated a new challenge: thousands of potential ‘hits’ (chemicals that might form the basis of effective drugs) – a handful of which we’re synthesizing for additional testing. But because there are so many, it is prohibitively expensive and time consuming to synthesize and lab test all of those chemicals. The project now needs a new computational method to double-check the promising Phase 1 results, and ensure that only the most thoroughly vetted and probable candidate compounds proceed for further investigation. Phase 2 of FightAIDS@Home will address both of these goals: refining the Phase 1 results and validating the technology needed to make more accurate simulations.

Specifically, Phase 2 uses a new analysis technique called BEDAM (Binding Energy Distribution Analysis Method), which is implemented using software called Academic IMPACT developed by our collaborators at Temple University. BEDAM has proven effective at carrying out more accurate simulations in computational contests, but thanks to World Community Grid volunteers, we now have an opportunity to apply it to analyze molecules at an unprecedented scale. This is important because if successful, these techniques can be applied to other drug discovery searches beyond HIV.

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Collaborating labs for the HIVE Center. Prof. Art Olson directs the Center and collaborators include Prof. Ron Levy, who is partnering with the FightAIDS@Home project.

Phase 2 is more radical than its name suggests – World Community Grid volunteers have the opportunity to help us validate a new promising research paradigm that can help the search for treatments for many diseases, not just HIV. It’s only because of the commitment shown by volunteers that FightAIDS@Home has been able to accomplish so much thus far. We hope we can count on your continued support as we continue this important journey.

To contribute to FightAIDS@Home – Phase 2, join World Community Grid, or if you are already a volunteer, make sure the project is selected on your My Projects page.

See the full article here.

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