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2304.09953
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Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach
19 April 2023
G. Palermo
Gianmarco Accordi
Davide Gadioli
Emanuele Vitali
Cristina Silvano
Bruno Guindani
Danilo Ardagna
A. Beccari
Domenico Bonanni
Carmine Talarico
Filippo Lunghini
J. Martinovič
Paulo Silva
A. Bohm
Jakub Beránek
J. Krenek
B. Jansik
Luigi Crisci
Biagio
Biagio Cosenza
Peter Thoman
Philip Salzmann
T. Fahringer
L. Alexander
G. Tauriello
T. Schwede
J. Durairaj
A. Emerson
F. Ficarelli
Sebastian Wingbermühle
Eric Lindahl
D. Gregori
Emanuele Sana
Silvano Coletti
P. Gschwandtner
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Papers citing
"Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach"
5 / 5 papers shown
Title
Structure-based drug design with geometric deep learning
Clemens Isert
Kenneth Atz
G. Schneider
81
107
0
19 Oct 2022
GPU-optimized Approaches to Molecular Docking-based Virtual Screening in Drug Discovery: A Comparative Analysis
Emanuele Vitali
F. Ficarelli
M. Bisson
Davide Gadioli
M. Fatica
A. Beccari
G. Palermo
94
14
0
12 Sep 2022
A Review on Parallel Virtual Screening Softwares for High Performance Computers
N. A. Murugan
Artur Podobas
Davide Gadioli
Emanuele Vitali
G. Palermo
Stefano Markidis
47
34
0
30 Nov 2021
Tunable Approximations to Control Time-to-Solution in an HPC Molecular Docking Mini-App
Davide Gadioli
G. Palermo
Stefano Cherubin
Emanuele Vitali
G. Agosta
C. Manelfi
A. Beccari
C. Cavazzoni
N. Sanna
Cristina Silvano
31
11
0
18 Jan 2019
Development and evaluation of a deep learning model for protein-ligand binding affinity prediction
Marta M. Stepniewska-Dziubinska
P. Zielenkiewicz
P. Siedlecki
33
438
0
19 Dec 2017
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