Title: Making Drug Discovery More Sustainable by Reducing the Electricity Consumption and Cost of Virtual Screening

Year of Publication: Sep - 2015
Page Numbers: 103-112
Authors: Hsin-Yu Chen, Kuo-Min Huang and Kan-Lin Hsiung
Conference Name: The Second International Conference on Computer Science, Computer Engineering, and Education Technologies (CSCEET2015)
- Malaysia

Abstract:


ARM processors consume less electricity than the traditional x64 CPUs used in laptop and desktop computers, clusters, and supercomputers. However, ARM processors are less computationally powerful than the traditional CPUs. As concerns over electricity consumption in data centers have risen, alternatives that consume less electricity than systems with traditional CPUs have become desirable. However, people do not want to sacrifice performance in the area of virtual screening, where high throughput is critical. A comparison of the performance of two molecular docking programs used for virtual screening, AutoDock Vina and DOCK 6, on several computers with ARM processors and two computers with traditional x64 CPUs reveals the potential of computers with ARM-based CPUs for virtual screening. For both docking programs, one of the computers with an ARM-based CPU consumed less than half of the electricity per compound screened than the computers with traditional x64 CPUs did. The same computer costs much less per compound screened in 24 hours than the computers with the x64 CPUs.