Volunteer Computing Project SiDock@home for Virtual Drug Screening Against SARS-CoV-2

Abstract

In this paper, we describe a volunteer computing project SiDock@home aimed at high-throughput virtual screening of a specially developed library of small compounds against a set of targets playing important roles in the life-cycle of the virus. The originality of the screening library and the molecular docking software allows us to obtain new knowledge about chemical space in relation to SARS-CoV-2. At the same time, the existing volunteer computing community provides us with a large computational power. Having risen to a size of a modern supercomputer in several months, SiDock@home becomes an independent general drug discovery project, with its first mission targeting SARS-CoV-2.