Completada la 1ª fase de "Descubriendo fármacos contra el Dengue"“Discovering Dengue Drugs - Phase 1” – DONE!
All Phase 1 results that you have generated are now on our disk servers where they are being compiled, processed and double-checked. Thank you for your efforts and help!
Phase 1 is only the first step on our path to discovering dengue (and West Nile, hepatitis C, yellow fever, and Leishmania) drugs. Phase 1 has systematically tested ~3 million small "drug-like" molecules against 18 different protein targets (12 viral protease targets, 6 Leishmania enzymes). These 54 million individual docking experiments were completed in less than 2 years, even with the devastating interruptions and slowdowns wrought by Hurricane Ike. Our 30-node high-performance cluster would have needed to run nonstop for 205 years to finish these calculations.
Phase 1 identified several thousand molecules that could interact with each target protein. Typically, ~90-95% of Phase 1 “hits” turn out to be false positives when tested in the laboratory. Thus, Phase 1 hits are very inefficient to pursue with laboratory testing.
“Discovering Dengue Drugs - Phase 2” is designed to reduce the number of Phase 1 false positives. In Phase 2, we will complete ~2000 computationally demanding free energy calculations for each protein target (each calculation uses a promising Phase 1 hit). These calculations will eliminate many of the Phase 1 false positives and produce refined hit lists that are expected to contain ~80% true positives. Testing Phase 2 hits in the laboratory will be much more productive, efficient, and rewarding than testing Phase 1 hits. For example, to find 25 small molecules that stop dengue virus replication in the laboratory, we would need to synthesis and test either 250-500 Phase 1 hits or ~30 Phase 2 hits. We like the improved odds provided by the Phase 2 calculations.
Alpha testing has begun for “Discovering Dengue Drugs – Phase 2”. This work is moving along remarkably smoothly (special thanks to the IBM team of professionals). Beta testing and Phase 2 will launch very very shortly.
I look forward to your continued help and generosity as we work together to find cures for dengue, West Nile, hepatitis C, yellow fever, and Leishmania diseases.
All my best, and many thanks!
Stan coffee
P.S. Although completed, DDDT-1 will remain officially active on the grid. From time to time, we will need to test additional drug targets to help refine our evolving drug predictions, so do not be surprised if new DDDT-1 workunits show up in your cache.
¡Felicidades a todos los que hayáis participado!
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