Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study
08/04/2024
Autori: Gianmarco Accordi, Davide Gadioli, Gianluca Palermo, Luigi Crisci, Lorenzo Carpentieri, Biagio Cosenza, Andrea R. Beccari
Pubblicato in:
ACM Digital LibraryDrug repurposing screen to identify inhibitors of the RNA polymerase (nsp12) and helicase (nsp13) from SARS-CoV-2 replication and transcription complex
16/03/2024
Autori: Maria Kuzikov, Jeanette Reinshagen, Krzysztof Wycisk, Angela Corona, Francesca Esposito, Paolo Malune, Candida Manelfi, Daniela Iaconis, Andrea Beccari, Enzo Tramontano, Marcin Nowotny, Björn Windshügel, Philip Gribbon, Andrea Zaliani
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Virus ResearchProNGF processing in adult rat tissues and bioactivity of NGF prodomain peptides
01/03/2024
Autori: Marie Anne Makoudjou, Elena Fico, Pamela Rosso, Viviana Triaca, Lucio De Simone, Daniela Rossetti, Franca Cattani, Marcello Allegretti and Paola Tirassa
Pubblicato in:
FEBS Open Bio"DompeKeys": a set of novel substructure-based descriptros for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases
23/02/2024
Autori: Candida Manelfi, Valerio Tazzari, Filippo Lunghini, Carmen Cerchia, Anna Fava, Alessandro Pedretti, Pieter F. W. Stouten, Giulio Vistoli & Andrea Rosario Beccari
Pubblicato in:
Journal of CheminformaticsRole of airway epithelium in viral respiratory infections: Can carbocysteine prevent or mitigate them?
14/02/2024
Autori: Elisabetta Pace, Serena Di Vincenzo, Maria Ferraro, Luigi Lanata, Francesco Scaglione
Pubblicato in:
ImmunologyPhase IV multicenter, prospective, open-label clinical trial of cenegermin (rhNGF) for stage 1 neurotrophic keratopathy (DEFENDO)
13/02/2024
Autori: Pedram Hamrah, Mina Massaro-Giordano, David Schanzlin, Edward Holland, Gregg Berdy, Giovanni Goisis, Georgea Pasedis & Flavio Mantelli
Pubblicato in:
Ophthalmology and TherapyOut of kernel tuning and optimizations for portable large‐scale docking experiments on GPUs
02/02/2024
Autori: G Accordi, D Gadioli, E Vitali, L Crisci, B Cosenza, A Beccari, G Palermo
Pubblicato in:
The Journal of SupercomputingTarget Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative
29/12/2023
Autori: S Gervasoni, C Manelfi, S Adobati, C Talarico, AD Biswas, A Pedretti, G Vistoli, AR Beccari
Pubblicato in:
International Journal of Molecular SciencesGPU-optimized approaches to molecular docking-based virtual screening in drug discovery: A comparative analysis
21/12/2023
Autori: Emanuele Vitali, Federico Ficarelli, Mauro Bisson, Davide Gadioli, Gianmarco Accordi, Massimiliano Fatica, Andrea R. Beccari, Gianluca Palermo
Pubblicato in:
Journal of Parallel and Distributed ComputingCombination Drug Therapy for the Management of Chronic Neuropathic Pain
16/12/2023
Autori: Serena Boccella, Lidia De Filippis, Cristina Giorgio, Laura Brandolini, Meghan Jones, Rubina Novelli, Ezio Amorizzo, Matteo Luigi Giuseppe Leoni, Gaetano Terranova, Sabatino Maione, Livio Luongo, Manuela Leone, Marcello Allegretti, Enrico Maria Minnella, Andrea Aramini
Pubblicato in:
Biomolecules