The concept of a virtual drug screening service based on distributed computing High-Throughput Virtual Screening as a Service

Drug development is a time-consuming and resource-consuming problem. At the first stages of drug development, virtual screening plays an important role. Virtual screening is in silico selection of chemical compounds with potentially high required biochemical activity. To implement it, one typically needs high-performance computing resources, as well as software solutions for organizing the full loop of virtual screening. The paper presents the concept of High-Throughput Virtual Screening as a Service, which is a cloud-based virtual drug screening service based on the concept of Desktop Gridtype distributed computing. We describe three logical levels of service operation, user workflows and the principles of multi-user access. The service will be a software system with the necessary functionality to solve the relevant, computationally intensive problem of virtual screening using the almost unlimitedly scalable Desktop Grid computing resources.