1 citations · 2 across the 4 of their papers we have counts for
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GPU-optimized Approaches to Molecular Docking-based Virtual Screening in Drug Discovery: A Comparative Analysis
Emanuele Vitali, Federico Ficarelli, Mauro Bisson +4
COVID-19 has shown the importance of having a fast response against pandemics. Finding a novel drug is a very long and complex procedure, and it is possible to accelerate the preli…
EXSCALATE: An extreme-scale in-silico virtual screening platform to evaluate 1 trillion compounds in 60 hours on 81 PFLOPS supercomputers
Davide Gadioli, Emanuele Vitali, Federico Ficarelli +7
The social and economic impact of the COVID-19 pandemic demands the reduction of the time required to find a therapeutic cure. In the contest of urgent computing, we re-designed th…
Tunable Approximations to Control Time-to-Solution in an HPC Molecular Docking Mini-App
Davide Gadioli, Gianluca Palermo, Stefano Cherubin +7
The drug discovery process involves several tasks to be performed in vivo, in vitro and in silico. Molecular docking is a task typically performed in silico. It aims at finding the…
Exploiting OpenMP & OpenACC to Accelerate a Molecular Docking Mini-App in Heterogeneous HPC Nodes
Emanuele Vitali, Davide Gadioli, Gianluca Palermo +3
In drug discovery, molecular docking is the task in charge of estimating the position of a molecule when interacting with the docking site. This task is usually used to perform scr…
The ANTAREX Domain Specific Language for High Performance Computing
Cristina Silvano, Giovanni Agosta, Andrea Bartolini +19
The ANTAREX project relies on a Domain Specific Language (DSL) based on Aspect Oriented Programming (AOP) concepts to allow applications to enforce extra functional properties such…