Exscalate4CoV: Innovative High Performing Computing (HPC) Strategies to Tackle Pandemic Crisis by Andrea R. Beccari, Giulio Vistoli

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Ensemble of structure and ligand-based classification models for hERG liability profiling by Serena Vittorio, Filippo Lunghini, Alessandro Pedretti, Giulio Vistoli, Andrea R. Beccari

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Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel by Silvia Gervasoni, Carmine Talarico, Candida Manelfi, Alessandro Pedretti, Giulio Vistoli, Andrea R. Beccari

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SARS-CoV-2 Entry Inhibitors: Small Molecules and Peptides Targeting Virus or Host Cells by Rolando Cannalire, Irina Stefanelli, Carmen Cerchia, Andrea R. Beccari, Sveva Pelliccia, Vincenzo Summa

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Computational Insights into the Sequence-Activity Relationships of the NGF(1–14) Peptide by Molecular Dynamics Simulations by Serena Vittorio, Candida Manelfi, Silvia Gervasoni, Andrea R. Beccari, Alessandro Pedretti, Giulio Vistoli, Carmine Talarico

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MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database by Angelica Mazzolari, Pietro Perazzoni, Emanuela Sabato, Filippo Lunghini, Andrea R. Beccari, Giulio Vistoli, Alessandro Pedretti

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Structure of human TRPM8 channel by Sergii Palchevskyi, Mariusz Czarnocki-Cieciura, Giulio Vistoli, Silvia Gervasoni, Elżbieta Nowak, Andrea R. Beccari, Marcin Nowotny, Carmine Talarico

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Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative by Silvia Gervasoni, Candida Manelfi, Sara Adobati, Carmine Talarico, Akash Deep Biswas, Alessandro Pedretti, Giulio Vistoli, Andrea R. Beccari

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Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations by Alessandro Grottesi, Neva Bešker, Andrew Emerson, Candida Manelfi, Andrea R. Beccari, Francesco Frigerio, Erik Lindahl, Carmen Cerchia, Carmine Talarico

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Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein by Stefano Borocci, Carmen Cerchia, Alessandro Grottesi, Nico Sanna, Ingrid Guarnetti Prandi, Nabil Abid, Andrea R. Beccari, Giovanni Chillemi, Carmine Talarico

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A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0 by Silvia Gervasoni, Giulio Vistoli, Carmine Talarico, Candida Manelfi, Andrea R. Beccari, Gabriel Studer, Gerardo Tauriello, Andrew Mark Waterhouse, Torsten Schwede, Alessandro Pedretti

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Structural Evolution of Delta (B.1.617.2) and Omicron (BA.1) Spike Glycoproteins by Ingrid Guarnetti Prandi, Carla Mavian, Emanuela Giombini, Cesare E. M. Gruber, Daniele Pietrucci, Stefano Borocci, Nabil Abid, Andrea R. Beccari, Carmine Talarico, Giovanni Chillemi

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The Spike Mutants Website: A Worldwide Used Resource against SARS-CoV-2 by Isabella Romeo, Ingrid Guarnetti Prandi, Emanuela Giombini, Cesare Ernesto Maria Gruber, Daniele Pietrucci, Stefano Borocci, Nabil Abid, Anna Fava, Andrea R. Beccari, Giovanni Chillemi, Carmine Talarico

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A phase 2 randomized, double-blinded, placebo-controlled, multicenter trial evaluating the efficacy and safety of raloxifene for patients with mild to moderate COVID-19 by Emanuele Nicastri, Franco Marinangeli, Emanuele Pivetta, Elena Torri, Francesco Reggiani, Giuseppe Fiorentino, Laura Scorzolini, Serena Vettori, Carolina Marsiglia, Elizabeth Marie Gavioli, Andrea R. Beccari, Giuseppe Terpolilli, Maria De Pizzol, Giovanni Goisis, Flavio Mantelli, Francesco Vaia, Marcello Allegretti

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Characterization of raloxifene as a potential pharmacological agent against SARS-CoV-2 and its variants by Daniela Iaconis, Licia Bordi, Giulia Matusali, Carmine Talarico, Candida Manelfi, Maria Candida Cesta, Mara Zippoli, Francesca Caccuri, Antonella Bugatti, Alberto Zani, Federica Filippini, Laura Scorzolini, Marco Gobbi, Marten Beeg, Arianna Piotti, Monica Montopoli, Veronica Cocetta, Silvia Bressan, Enrico M. Bucci, Arnaldo Caruso, Emanuele Nicastri, Marcello Allegretti, Andrea R. Beccari

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Cytopathic SARS-CoV-2 screening on VERO-E6 cells in a large-scale repurposing effort by Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen, Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon, Pieter Leyssen

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