Rothberg Institute leveraging Internet to mount first computer-based effort against SARS

Guilford 07 May 2003The Rothberg Institute for Childhood Diseases, a non-profit research institute devoted to discovering and developing drugs for orphan childhood diseases, has added a recently discovered SARS target to its Drug Design and Optimization Lab (D2OL) grid computing project. This addition has led to the installation of D2OL on 29.000 new computers worldwide to speed up its efforts to identify potential new drugs capable of treating SARS and other emerging microbial diseases.

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This platform allows for an exponential growth of computing power as new volunteers join, surpassing the processing power of most top-ten supercomputing facilities. D2OL models drug targets identified from disease-causing microbes and simulates the binding of drug molecules with targets, in order to identify promising combinations that can potentially kill the microbe. The approach is similar to testing many keys to identify the one that will work with a specific lock.

D2OL's top candidates are studied in leading academic laboratories affiliated with The Rothberg Institute (TRI), including Harvard, Yale, and Fox Chase Cancer Center. D2OL-based drug candidates for SARS will be sent to Shanghai where collaborators at the Fudan University will test their ability to stop the growth of actual SARS strains isolated from patients, with the goal being to develop an effective treatment against the SARS virus.

"Incorporating SARS targets into our D2OL project enables our scientists to leverage our quickly expanding on-line grid computing community to quickly identify real drug candidates, which will then be validated in laboratories at a leading Chinese university against the SARS virus. Virtual drug candidate screening enables anyone with a computer to help scientific teams in our labs analyse data from research into SARS by simply downloading a small programme", stated Bonnie E. Gould Rothberg, M.D., Medical Director for The Rothberg Institute for Childhood Diseases.

The Rothberg Institute operates at the intersection of modern biology, chemistry and computer science by leveraging technologies including chemical genomics and grid computing to accelerate its drug discovery efforts. "The ability to update targets quickly as well as the potential for exponential growth of computing power in a network gives us the capability to address, in real time, increased levels of disease arising from new mutations in emerging pathogens such as SARS", added Dr. Gould Rothberg.

"We anticipate receiving the best drug candidates from the D2OL project and testing those in our laboratories. Fudan University has initiated drug screening programmes for SARS, which is increasingly becoming a significant public health issue in China", stated Tian Xu, Ph.D., Associate Professor of Genetics at Yale University, Howard Hughes Medical Investigator, Director and Professor at the Institute of Developmental Biology and Molecular Medicine at Fudan University, Shanghai, China and Chairman of the Scientific Advisory Board of the Rothberg Institute.

"The availability of molecular structures of drug targets and candidate compounds has opened the door for the application of large scale grid computing technology to conduct virtual drug design. Through the use of Sengent's CommunityOS software platform, D2OL leverages volunteers' spare computing power to effectively discover potential drug candidates. Grid computing has proven to be a very effective way of tackling intensive mathematical problems such as those found in drug discovery and financial modelling", indicated Gioel M. Molinari, Chief Technical Officer at Sengent Corporation, a Boca Raton, Florida-based software firm specialising in grid computing who co-developed D2OL in collaboration with The Rothberg Institute.

"Institutes such as The Rothberg Institute for Childhood Diseases work with limited research budgets. By leveraging the spare computer processing capacity of our on-line network of volunteers, we are making progress toward developing treatments for rare diseases such as SARS, and childhood diseases including Tuberous Sclerosis, a rare genetic disorder affecting 30.000 to 50.000 Americans", added Dr. Gould Rothberg.

Data produced by the Institute's network of computer volunteers is mined by TRI scientists and allows collaborating laboratories to focus on only the most promising chemical compound leads with the highest likelihood of becoming successful drug candidates. In the case of Tuberous Sclerosis, Rothberg-funded scientists have discovered that Rapamycin, a drug already marketed by Wyeth for immuno-suppression following organ transplantation, is a "key" that fits into a critical "lock" for the disease leading to the initiation of clinical trials testing Rapamycin in patients with Tuberous Sclerosis in both the United States and the United Kingdom.

D2OL is a grid-computing project that harnesses volunteer computers from the on-line community. The project uses computers' idle time to create a supercomputer capable of using mathematical and statistical models to rapidly test the effectiveness of potential drugs to fight the SARS virus. When installed on a computer, D2OL runs in the system tray and sends results back to the central servers at The Rothberg Institute when an Internet link is established. More news on the D2OL project is available in the VMW May 2003 article Sengent's D2OL uses idle computing time to find a cure for SARS.


Leslie Versweyveld

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