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edison telco program for AIDS research

Project Status and Findings

Information about this project is provided in a regularly updated PDF which is published by project scientists.

Mission

Edison Telco's mission to promote the discovery of drugs to fight and cure AIDS will generate extensive computational data from Edison Telco systems. Edison Telco's computing power will be used to complete the structure-based drug discovery calculations required to identify these leads, and this data will be pooled with results from like minded companies, organizations, institutions, and individuals. This data will be available for all researchers, in the public domain.

What is AIDS?

UNAIDS, the Joint United Nations Program on HIV/AIDS, estimated that in 2004 there were more than 40 million people around the world living with HIV, the Human Immunodeficiency Virus. The virus has affected the lives of men, women and children all over the world. Currently, there is no cure in sight, only treatment with a variety of drugs.

Prof. Arthur J. Olson's laboratory at The Scripps Research Institute (TSRI) is studying computational ways to design new anti-HIV drugs based on molecular structure. It has been demonstrated repeatedly that the function of a molecule -- a substance made up of many atoms -- is related to its three-dimensional shape. Olson's target is HIV protease ("pro-tee-ace"), a key molecular machine of the virus that when blocked stops the virus from maturing. These blockers, known as "protease inhibitors", are thus a way of avoiding the onset of AIDS and prolonging life. The Olson Laboratory is using computational methods to identify new candidate drugs that have the right shape and chemical characteristics to block HIV protease. This general approach is called "Structure-Based Drug Design", and according to the National Institutes of Health's National Institute of General Medical Sciences, it has already had a dramatic effect on the lives of people living with AIDS.

Even more challenging, HIV is a "sloppy copier," so it is constantly evolving new variants, some of which are resistant to current drugs. It is therefore vital that scientists continue their search for new and better drugs to combat this moving target.

Scientists are able to determine by experiment the shapes of a protein and of a drug separately, but not always for the two together. If scientists knew how a drug molecule fit inside the active site of its target protein, chemists could see how they could design even better drugs that would be more potent than existing drugs.

To address these challenges, Edison Telco runs an embedded software program called AutoDock developed in Prof. Olson's laboratory, inside Boinc, developed at the Berkeley University of California. 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. The very first version of AutoDock was written in the Olson Laboratory in 1990 by Dr. David S. Goodsell, since then, newer versions, developed by Dr. Garrett M. Morris, have been released which add new scientific understanding and strategies to AutoDock, making it computationally more robust, faster, and easier for other scientists to use. From the beginning of this project, Edison Telco has been running a pre-release version of AutoDock4. In August 2007, Edison Telco started running the new publicly available version 4 of AutoDock from World Community Grid, which is faster, more accurate, can handle flexible target molecules and thus can also be used for protein-protein docking analysis. AutoDock, provided by the World Community Grid, enabled Edison Telco to use its systems to compute large numbers of different small molecules' dockability to HIV protease. Edison Telco's systems determine molecules which can be found computationally, as well as selected and tested in the laboratory for efficacy against the HIV virus. By joining forces together, The Scripps Research Institute, World Community Grid, Edison Telco, and a growing volunteer force - we can find better treatments much faster than ever before.

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