J Chem Inf Model - Molecular dynamics-based virtual screening: accelerating the drug discovery process by high-performance computing.

Tópicos

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{ data(1737) use(1416) pattern(1282) }
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Resumo

High-performance computing (HPC) has become a state strategic technology in a number of countries. One hypothesis is that HPC can accelerate biopharmaceutical innovation. Our experimental data demonstrate that HPC can significantly accelerate biopharmaceutical innovation by employing molecular dynamics-based virtual screening (MDVS). Without using HPC, MDVS for a 10K compound library with tens of nanoseconds of MD simulations requires years of computer time. In contrast, a state of the art HPC can be 600 times faster than an eight-core PC server is in screening a typical drug target (which contains about 40K atoms). Also, careful design of the GPU/CPU architecture can reduce the HPC costs. However, the communication cost of parallel computing is a bottleneck that acts as the main limit of further virtual screening improvements for drug innovations.

Resumo Limpo

highperform comput hpc becom state strateg technolog number countri one hypothesi hpc can acceler biopharmaceut innov experiment data demonstr hpc can signific acceler biopharmaceut innov employ molecular dynamicsbas virtual screen mdvs without use hpc mdvs k compound librari ten nanosecond md simul requir year comput time contrast state art hpc can time faster eightcor pc server screen typic drug target contain k atom also care design gpucpu architectur can reduc hpc cost howev communic cost parallel comput bottleneck act main limit virtual screen improv drug innov

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