Abstract
This paper studies the mechanism of ultra-large-scale drug virtual screening in the heterogeneous multicore environment and SMP (Symmetric Multi-Processor) environment. Given the differences caused by different CPUs, we solved the incompatibility of the open-source molecular docking software Autodock Vina on two supercomputer systems in different environments and realized the automatic and intelligent large-scale virtual screening process for small-molecule ligands. At the same time, we propose a processing method of large-scale virtual screening using Autodock Vina in two environments, which makes full use of the dominant computing power of supercomputers to improve the efficiency of large-scale molecular docking and reduce the load of different supercomputer systems facing large-scale molecular docking tasks. Finally, we conduct a virtual screening experiment on the X86 platform supercomputer and the Sunway TaihuLight Supercomputer based on the heterogeneous multicore architecture CPU—SW26010. The experimental results show that our large-scale drug virtual screening method for different CPU environments is effective.
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