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An extreme-scale virtual screening platform for drug discovery

Davide Gadioli, Emanuele Vitali, Federico Ficarelli, Chiara Latini, Candida Manelfi, Carmine Talarico, Cristina Silvano, Andrea. R. Beccari, Gianluca Palermo

Abstract: Virtual screening is one of the early stages that aims to select a set of promising ligands from a vast chemical library. Molecular Docking is a crucial task in the process of drug discovery and it consists of the estimation of the position of a molecule inside the docking site. In the contest of urgent computing, we designed from scratch the EXSCALATE molecular docking platform to benefit from heterogeneous computation nodes and to avoid scaling issues. This poster presents the achievements and ongoing development of the EXSCALATE platform, together with an example of usage in the context of the COVID-19 pandemic.
Keywords: HPC / virtual screening / molecular docking

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