Virtual Screening

Enabling performance portability on the LiGen drug discovery pipeline

Luigi Crisci, Lorenzo Carpentieri, Biagio Cosenza, Gianmarco Accordi, Davide Gadioli, Emanuele Vitali, Gianluca Palermo, Andrea Rosario Beccari

Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study

High-Performance Computing is the target system for virtual screening applications, which aim to suggest which candidates to test in …

Gianmarco Accordi, Davide Gadioli, Gianluca Palermo, Luigi Crisci, Lorenzo Carpentieri, Biagio Cosenza, Andrea R. Beccari

EXSCALATE: An Extreme-Scale Virtual Screening Platform for Drug Discovery Targeting Polypharmacology to Fight SARS-CoV-2

D. Gadioli, E. Vitali, F. Ficarelli, C. Latini, C. Manelfi, C. Talarico, C. Silvano, C. Cavazzoni, G. Palermo, A. R. Beccari

An extreme-scale virtual screening platform for drug discovery

Virtual screening is one of the early stages that aims to select a set of promising ligands from a vast chemical library. Molecular …

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