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August Update: FightAIDS@Home
17 Aug 2020   

Summary

Phase 2 is currently paused while the researchers plan for the future and finish up two papers.


A few of the members of the FightAIDS@Home team are pictured above at an in-person meeting before the COVID-19 pandemic began. Learn more about the entire team here.

Background

FightAIDS@Home joined World Community Grid many years ago with the simple (but challenging) goal of finding new and better treatments for AIDS. The project used the processing power donated by volunteers to run computer simulations of how chemical compounds (or drugs) might fit (or "dock") into a portion of the HIV molecule.

Phase 1 of this project conducted more than 20 billion drug-target comparisons using two software programs which were created by scientists at Scripps Research who ran this portion of FightAIDS@Home. One program is called AutoDock, the other called AutoDock Vina. AutoDock is a suite of tools that predicts how small molecules, such as drug candidates, might bind or "dock" to a receptor of known 3D structure. 

Phase 2 of the project uses a different simulation method to double-check and further refine the virtual screening results that were generated in Phase 1. This different method is called BEDAM (Binding Energy Distribution Analysis Method). BEDAM requires a large amount of processing time, which is provided by World Community Grid's massive power. This helps the scientists more thoroughly evaluate the top candidates from the vast results generated in Phase 1.

Work on Phase 2 

The project is currently paused, and the Phase 2 team has received back all work units that were run on World Community Grid.

The researchers from both phases of the project recently held a virtual meeting, and plan to hold another one in the next few weeks. They're deciding exactly which chemical compounds they'll concentrate on to re-start Phase 2. They may also do further analysis on compounds that don't need the massive computing power of World Community Grid.

AutoDock on GPU

The research team for Phase 1 recently completed a paper about the GPU version of AutoDock. They plan to submit it for potential publication soon; we'll publicize the paper if and when it's published.

30 years of AutoDock

The Phase 1 recently completed an invited paper about the AutoDock program, which they created 30 years ago at Scripps Research. This paper has been accepted for publication, and World Community Grid will let everyone know as soon as it's available.

Current status of work units

Paused

 

Click here to learn more about World Community Grid's monthly project updates.




Research Call Notes