GoToCloud optimization of cloud computing environment for accelerating cryo-EM structure-based drug design

Abstract

Cryogenic electron microscopy (Cryo-EM) is a widely used technique for visualizing the 3D structures of many drug design targets, including membrane proteins, at atomic resolution. However, the necessary throughput for structure-based drug design (SBDD) is not yet achieved. Currently, data analysis is a major bottleneck due to the rapid advancements in detector technology and image acquisition methods. Here we show “GoToCloud”, a cloud-computing-based platform for advanced data analysis and data management in Cryo-EM. With GoToCloud, it is possible to optimize computing resources and reduce costs by selecting the most appropriate parallel processing settings for each processing step. Our benchmark tests on GoToCloud demonstrate that parallel computing settings, including the choice of computational hardware, as well as a required target resolution have significant impacts on the processing time and cost performance. Through this optimization of a cloud computing environment, GoToCloud emerges as a promising platform for the acceleration of Cryo-EM SBDD.