The mission of Drug Search for Leishmaniasis is to identify potential molecule candidates that could possibly be developed into treatments for Leishmaniasis.

The extensive computing power of World Community Grid will be used to perform computer simulations of the interactions between millions of chemical compounds and certain target proteins. This will help find the most promising compounds that may lead to effective treatments for the disease.





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IBM will provide the computational power of World Community Grid for free so that University of Antioquia can predict potential inhibitors or drugs that will control this disease. Additionally, IBM will donate the server and software licenses that will support the project operation at University of Antioquia's PECET.

The research project will try to find potential inhibitors of the Leishmaniasis parasite, or explore the application of drugs currently used to treat similar diseases. Using the computational power of World Community Grid enables the screening of 600,000 potentially useful chemical compounds stored in a public drug database. The idea is to virtually apply these compounds against 5,300 Leishmania proteins in an effort to identify prospective drug treatments.

Instead of implementing costly and lengthy laboratory trials, or spending dozens of years performing computations on small computers, millions of experiments will be simulated using the software installed in the devices comprising World Community Grid.

"Conducting this same project in a local cluster would take more or less 70 to 100 years. With World Community Grid, it will be completed in a maximum of two years. This is evidence of the data processing capacity of this network dedicated to provide computational resources to try to find a solution to the problems that besiege communities in need around the world, as is the case of Leishmaniasis. This disease urgently calls for new and effective treatments, given that the number of infected patients has climbed to more than two million people in 97 countries," said Carlos Muskus, Coordinator, Molecular and Computational Biology, PECET, and project leader.


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Drug Search for Leishmaniasis Book Chapter


Summary
The scientists working on the Drug Search for Leishmaniasis project on World Community Grid have written a chapter in the book Current Topics in Tropical Medicine.

A link to this open science book can be found here: Current Topics in Tropical Medicine.

Chapter 16, entitled Current Advances in Computational Strategies for Drug Discovery in Leishmaniasis, describes the scientific details of identifying drug targets and drug candidates and mentions how World Community Grid plays a role in the process. You may read the text of this chapter here.


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DSFL update



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For the past two years, World Community Grid members have been helping a research team from the University of Antioquia in Medellí­n, Colombia, simulate chemical compounds to see which ones might bind to key proteins in the Leishmania parasite. This is a crucial first step in developing a better treatment for this neglected tropical disease, which affects millions of people each year but gets very little research attention.

Thanks to the computing power you provided, the chemical binding simulations were completed earlier this year. The researchers have already started combing through the 7 TB of raw data provided by World Community Grid volunteers, to determine which of the potential molecules might become the basis for practical treatments. As Dr. Carlos Muskus explained in his recent forum posts, the analysis of the raw data has already revealed several promising compounds, and the next step is to complete the analysis phase and secure funding for in-vitro testing. Therefore, we can officially close Phase 1 of the Drug Search for Leishmaniasis project on World Community Grid.

The researchers send their thanks to the over 120,000 World Community Grid members who participated in this project. Together, you donated over 37,000 years of computing time and carried out almost 60 million calculations for this project. With your help, the researchers were able to analyze their original proteins, add several new proteins to the list of targets, and still cut the required completion time by more than 100-fold. Depending on the results of their work over the next several months, a second phase of the project may be started next year.


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Drug Search for Leishmaniasis project update


Dear World Community Grid community,


Since we completed our work on World Community Grid, we have been running a second software program locally, which is searching for the best scoring protein-compound interactions.

The Drug Search for Leishmaniasis (DSFL) project produced files containing data on more than one billion interactions, so the work to search and filter the best docking results will still take some time. Currently, our new software program has searched approximately 85% of the DSFL data and a preliminary analysis of the results have shown interesting results.

Thank you for your support and we will keep you updated on our progress,

Dr. Carlos Muskus López