Zobrazeno 1 - 10
of 261
pro vyhledávání: '"Beccari, Andrea"'
Virtual screening is a technique used in drug discovery to select the most promising molecules to test in a lab. To perform virtual screening, we need a large set of molecules as input, and storing these molecules can become an issue. In fact, extrem
Externí odkaz:
http://arxiv.org/abs/2404.19391
Autor:
Triuzzi, Emanuele, Mengoni, Riccardo, Bonanni, Domenico, Ottaviani, Daniele, Beccari, Andrea, Palermo, Gianluca
Molecular docking is an essential step in the drug discovery process involving the detection of three-dimensional poses of a ligand inside the active site of the protein. In this paper, we address the Molecular Docking search phase by formulating the
Externí odkaz:
http://arxiv.org/abs/2405.06657
Autor:
Hajisharifi, Arash, Halder, Rahul, Girfoglio, Michele, Beccari, Andrea, Bonanni, Domenico, Rozza, Gianluigi
The numerical treatment of fluid-particle systems is a very challenging problem because of the complex coupling phenomena occurring between the two phases. Although accurate mathematical modelling is available to address this kind of application, the
Externí odkaz:
http://arxiv.org/abs/2403.14283
Autor:
Palermo, Gianluca, Accordi, Gianmarco, Gadioli, Davide, Vitali, Emanuele, Silvano, Cristina, Guindani, Bruno, Ardagna, Danilo, Beccari, Andrea R., Bonanni, Domenico, Talarico, Carmine, Lunghini, Filippo, Martinovic, Jan, Silva, Paulo, Bohm, Ada, Beranek, Jakub, Krenek, Jan, Jansik, Branislav, Crisci, Luigi, Biagio, Cosenza, Thoman, Peter, Salzmann, Philip, Fahringer, Thomas, Alexander, Leila, Tauriello, Gerardo, Schwede, Torsten, Durairaj, Janani, Emerson, Andrew, Ficarelli, Federico, Wingbermuhle, Sebastian, Lindahl, Eric, Gregori, Daniele, Sana, Emanuele, Coletti, Silvano, Gschwandtner, Philip
Today digital revolution is having a dramatic impact on the pharmaceutical industry and the entire healthcare system. The implementation of machine learning, extreme-scale computer simulations, and big data analytics in the drug design and developmen
Externí odkaz:
http://arxiv.org/abs/2304.09953
Autor:
Accordi, Gianmarco, Vitali, Emanuele, Gadioli, Davide, Crisci, Luigi, Cosenza, Biagio, Bisson, Mauro, Fatica, Massimiliano, Beccari, Andrea, Palermo, Gianluca
Virtual screening is an early stage of the drug discovery process that selects the most promising candidates. In the urgent computing scenario it is critical to find a solution in a short time frame. In this paper, we focus on a real-world virtual sc
Externí odkaz:
http://arxiv.org/abs/2303.06150
Autor:
Hajisharifi, Arash, Romano`, Francesco, Girfoglio, Michele, Beccari, Andrea, Bonanni, Domenico, Rozza, Gianluigi
Publikováno v:
July 2023-Journal of Computational Physics
The investigation of fluid-solid systems is very important in a lot of industrial processes. From a computational point of view, the simulation of such systems is very expensive, especially when a huge number of parametric configurations needs to be
Externí odkaz:
http://arxiv.org/abs/2302.12625
Autor:
Vitali, Emanuele, Ficarelli, Federico, Bisson, Mauro, Gadioli, Davide, Fatica, Massimiliano, Beccari, Andrea R., Palermo, Gianluca
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 preliminary phases by using computer simulations. In particular, virtual sc
Externí odkaz:
http://arxiv.org/abs/2209.05069
Autor:
Crisci, Luigi, Carpentieri, Lorenzo, Cosenza, Biagio, Accordi, Gianmarco, Gadioli, Davide, Vitali, Emanuele, Palermo, Gianluca, Beccari, Andrea Rosario
Publikováno v:
In Future Generation Computer Systems September 2024 158:44-59
Autor:
Bocchi, Giovanni, Frosini, Patrizio, Micheletti, Alessandra, Pedretti, Alessandro, Gratteri, Carmen, Lunghini, Filippo, Beccari, Andrea Rosario, Talarico, Carmine
Nowadays there is a big spotlight cast on the development of techniques of explainable machine learning. Here we introduce a new computational paradigm based on Group Equivariant Non-Expansive Operators, that can be regarded as the product of a risin
Externí odkaz:
http://arxiv.org/abs/2202.00451
Autor:
Vittorio, Serena, Lunghini, Filippo, Morerio, Pietro, Gadioli, Davide, Orlandini, Sergio, Silva, Paulo, Jan Martinovic, Pedretti, Alessandro, Bonanni, Domenico, Del Bue, Alessio, Palermo, Gianluca, Vistoli, Giulio, Beccari, Andrea R.
Publikováno v:
In Computational and Structural Biotechnology Journal December 2024 23:2141-2151