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?:abstract
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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), previously known as 2019 novel coronavirus (2019-nCoV), has spread rapidly across the globe, creating an unparalleled global health burden and spurring a deepening economic crisis As of July 7th, 2020, almost seven months into the outbreak, there are no approved vaccines and few treatments available Developing drugs that target multiple points in the viral life cycle could serve as a strategy to tackle the current as well as future coronavirus pandemics Here we leverage the power of our recently developed iin silicoscreening platform, VirtualFlow, to identify inhibitors that target SARS-CoV-2 VirtualFlow is able to efficiently harness the power of computing clusters and cloud-based computing platforms to carry out ultra-large scale virtual screens In this unprecedented structure-based multi-target virtual screening campaign, we have used VirtualFlow to screen an average of approximately 1 billion molecules against each of 40 different target sites on 17 different potential viral and host targets in the cloud In addition to targeting the active sites of viral enzymes, we also target critical auxiliary sites such as functionally important protein-protein interaction interfaces This multi-target approach not only increases the likelihood of finding a potent inhibitor, but could also helidentify a collection of anti-coronavirus drugs that would retain efficacy in the face of viral mutation Drugs belonging to different regimen classes could be combined to developossible combination therapies, and tohits that bind at highly conserved sites would be potential candidates for further development as coronavirus drugs Here, we present the to200 iin silicohits for each target site While in-house experimental validation of some of these compounds is currently underway, we want to make this array of potential inhibitor candidates available to researchers worldwide in consideration of the pressing need for fast-tracked drug development
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