EEVS:重新部署废弃智能手机用于经济和生态药物分子虚拟筛选

IF 3.9 3区 计算机科学 Q2 COMPUTER SCIENCE, HARDWARE & ARCHITECTURE
Ming Ling;Chuanzhao Zhang;Shidi Tang;Ruiqi Chen;Yanxiang Zhu
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引用次数: 0

摘要

虚拟筛选在药物发现的早期阶段发挥着不可或缺的作用,它利用高通量分子对接从庞大的数据库中发现潜在的候选药物。虚拟筛选需要大量的计算资源来分析大量的化合物。然而,对计算资源的巨大需求和访问高性能硬件的挑战阻碍了药物发现的发展。这项工作介绍了EEVS(经济和生态虚拟筛选),这是一个创新的框架,利用废弃智能手机的计算能力进行成本效益和生态友好的虚拟筛选。本研究中使用16部废弃智能手机的EEVS大大降低了虚拟筛选的构建成本,分别仅为CPU、GPU和FPGA实现的38.7%、11.9%和26.9%。此外,EEVS在保持与CPU相似的功耗和对接精度的情况下,将筛选速度提高了4.05倍。与GPU和FPGA相比,EEVS在筛选功率和筛选速度上分别具有4.93倍和1.08倍的优势。此外,我们提出了PCSA算法,在平衡各种散热要求的同时,进一步将EEVS的筛选速度提高了33.6%。据我们所知,这项工作是第一个利用废弃智能手机加速药物发现的虚拟筛选框架。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
EEVS: Redeploying Discarded Smartphones for Economic and Ecological Drug Molecules Virtual Screening
Virtual screening plays an indispensable role in the early stages of drug discovery, which utilizes high-throughput molecular docking to find potential drug candidates from vast databases. Virtual screening necessitates considerable computational resources to analyze tremendous compounds. However, the substantial demand for computational resources and the challenges in accessing high performance hardware hinders the development of drug discovery. This work introduces EEVS (Economic and Ecological Virtual Screening), an innovative framework that utilizes the computational capabilities of discarded smartphones for cost-effective and eco-friendly virtual screening. EEVS, with 16 discarded smartphones in this study, greatly reduces the construction cost of virtual screening, which is only 38.7%, 11.9%, and 26.9% of those of CPU, GPU, and FPGA implementations, respectively. Moreover, EEVS achieves a 4.05× improvement in screening speed while maintaining similar power and docking accuracy with CPU. When compared with GPU and FPGA, EEVS attains advantages of 4.93× in screening power and 1.08× in screening speed, respectively. Furthermore, we proposed the PCSA algorithm to further accelerate the screening speed of EEVS by a maximum of 33.6% while balancing various thermal dissipation requirements. To the best of our knowledge, this work is the first virtual screening framework that leverages discarded smartphones to accelerate drug discovery.
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来源期刊
IEEE Transactions on Sustainable Computing
IEEE Transactions on Sustainable Computing Mathematics-Control and Optimization
CiteScore
7.70
自引率
2.60%
发文量
54
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