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.