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04/19/2023
Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach
Today digital revolution is having a dramatic impact on the pharmaceutic...
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03/09/2023
Improving computation efficiency using input and architecture features for a virtual screening application
Virtual screening is an early stage of the drug discovery process that s...
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09/12/2022
GPU-optimized Approaches to Molecular Docking-based Virtual Screening in Drug Discovery: A Comparative Analysis
COVID-19 has shown the importance of having a fast response against pand...
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11/30/2021
A Review on Parallel Virtual Screening Softwares for High Performance Computers
Drug discovery is the most expensive, time demanding and challenging pro...
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10/22/2021
EXSCALATE: An extreme-scale in-silico virtual screening platform to evaluate 1 trillion compounds in 60 hours on 81 PFLOPS supercomputers
The social and economic impact of the COVID-19 pandemic demands the redu...
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05/27/2021
Dynamic Network selection for the Object Detection task: why it matters and what we (didn't) achieve
In this paper, we want to show the potential benefit of a dynamic auto-t...
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01/18/2019
Tunable Approximations to Control Time-to-Solution in an HPC Molecular Docking Mini-App
The drug discovery process involves several tasks to be performed in viv...
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01/18/2019
Exploiting OpenMP & OpenACC to Accelerate a Molecular Docking Mini-App in Heterogeneous HPC Nodes
In drug discovery, molecular docking is the task in charge of estimating...
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01/18/2019
An Efficient Monte Carlo-based Probabilistic Time-Dependent Routing Calculation Targeting a Server-Side Car Navigation System
Incorporating speed probability distribution to the computation of the r...
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01/18/2019