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Distributed Computing References
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CATALOGIC
POPs
MetaPath
TIMES
SimBuilder
Virtual Mouse
ChemPick
Centralized Database
COREPA-M
Oasis Forecast
LeadGen
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Distributed Computing

Distributed Computing System (Idle Computing Regime)

The molecular modeling underlying all OASIS software programs includes: initial 2D-3D conversion of molecules proceeding from their connectivity; conformer multiplication; quantum chemical optimization (MOPAC) of all generated conformers, and 2D and 3D parameter calculations. The bottleneck of these calculations is the execution of quantum-chemical program on generated conformers (30 conformers by default for most flexible chemicals). A distributed computing system was developed to accelerate these calculations almost 1.5-2.0 orders of magnitude by paralleling these calculations across network of personal computers. This acceleration is becoming crucial for real time execution of batch jobs by CATALOGIC, TIMES, and POPs systems. Among the advantages of this system is that it stores all calculated chemicals in a cache to not repeat the calculations if chemicals are submitted second time to the system. Other advantage is that distributed calculations are performed in Idle process priority, so the PC can be used for other tasks while calculations are performed; for example when a Word document is drafted the CPU of the PC is about 99% free.