Rescoring and Linearly Combining: A Highly Effective Consensus Strategy for Virtual Screening Campaigns

por Pedretti, Alessandro, Mazzolari, Angelica, Gervasoni, Silvia, Vistoli, Giulio
Publicado 2019

Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations

por Gervasoni, Silvia, Öztürk, Işılay, Guccione, Camilla, Bosin, Andrea, Ruggerone, Paolo, Malloci, Giuliano
Publicado 2023

Repositioning Dequalinium as Potent Muscarinic Allosteric Ligand by Combining Virtual Screening Campaigns and Experimental Binding Assays

por Mazzolari, Angelica, Gervasoni, Silvia, Pedretti, Alessandro, Fumagalli, Laura, Matucci, Rosanna, Vistoli, Giulio
Publicado 2020

Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on the hTRPM8 Channel

por Talarico, Carmine, Gervasoni, Silvia, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.
Publicado 2020

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

por Gervasoni, Silvia, Talarico, Carmine, Manelfi, Candida, Pedretti, Alessandro, Vistoli, Giulio, Beccari, Andrea R.
Publicado 2022

AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

por Gervasoni, Silvia, Malloci, Giuliano, Bosin, Andrea, Vargiu, Attilio V., Zgurskaya, Helen I., Ruggerone, Paolo
Publicado 2022

Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa

por Gervasoni, Silvia, Malloci, Giuliano, Bosin, Andrea, Vargiu, Attilio V., Zgurskaya, Helen I., Ruggerone, Paolo
Publicado 2022

Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?

por Athar, Mohd, Gervasoni, Silvia, Catte, Andrea, Basciu, Andrea, Malloci, Giuliano, Ruggerone, Paolo, Vargiu, Attilio Vittorio
Publicado 2023

Computational Insights into the Sequence-Activity Relationships of the NGF(1–14) Peptide by Molecular Dynamics Simulations

por Vittorio, Serena, Manelfi, Candida, Gervasoni, Silvia, Beccari, Andrea R., Pedretti, Alessandro, Vistoli, Giulio, Talarico, Carmine
Publicado 2022

Molecular simulations of SSTR2 dynamics and interaction with ligands

por Gervasoni, Silvia, Guccione, Camilla, Fanti, Viviana, Bosin, Andrea, Cappellini, Giancarlo, Golosio, Bruno, Ruggerone, Paolo, Malloci, Giuliano
Publicado 2023

Cyclo(His-Pro) Exerts Protective Carbonyl Quenching Effects through Its Open Histidine Containing Dipeptides

por Regazzoni, Luca, Fumagalli, Laura, Artasensi, Angelica, Gervasoni, Silvia, Gilardoni, Ettore, Mazzolari, Angelica, Aldini, Giancarlo, Vistoli, Giulio
Publicado 2022

Structure of human TRPM8 channel

por Palchevskyi, Sergii, Czarnocki-Cieciura, Mariusz, Vistoli, Giulio, Gervasoni, Silvia, Nowak, Elżbieta, Beccari, Andrea R., Nowotny, Marcin, Talarico, Carmine
Publicado 2023

Dual-active antifungal agents containing strobilurin and SDHI-based pharmacophores

por Zuccolo, Marco, Kunova, Andrea, Musso, Loana, Forlani, Fabio, Pinto, Andrea, Vistoli, Giulio, Gervasoni, Silvia, Cortesi, Paolo, Dallavalle, Sabrina
Publicado 2019

Discovery of a Potent and Highly Selective Dipeptidyl Peptidase IV and Carbonic Anhydrase Inhibitor as “Antidiabesity” Agents Based on Repurposing and Morphing of WB-4101

por Artasensi, Angelica, Angeli, Andrea, Lammi, Carmen, Bollati, Carlotta, Gervasoni, Silvia, Baron, Giovanna, Matucci, Rosanna, Supuran, Claudiu T., Vistoli, Giulio, Fumagalli, Laura
Publicado 2022

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

por Gervasoni, Silvia, Vistoli, Giulio, Talarico, Carmine, Manelfi, Candida, Beccari, Andrea R., Studer, Gabriel, Tauriello, Gerardo, Waterhouse, Andrew Mark, Schwede, Torsten, Pedretti, Alessandro
Publicado 2020

Scaffold Hybridization Strategy Leads to the Discovery of Dopamine D(3) Receptor-Selective or Multitarget Bitopic Ligands Potentially Useful for Central Nervous System Disorders

por Bonifazi, Alessandro, Newman, Amy H., Keck, Thomas M., Gervasoni, Silvia, Vistoli, Giulio, Del Bello, Fabio, Giorgioni, Gianfabio, Pavletić, Pegi, Quaglia, Wilma, Piergentili, Alessandro
Publicado 2021

Anosmin-1-Like Effect of UMODL1/Olfactorin on the Chemomigration of Mouse GnRH Neurons and Zebrafish Olfactory Axons Development

por Di Schiavi, Elia, Vistoli, Giulio, Moretti, Roberta Manuela, Corrado, Ilaria, Zuccarini, Giulia, Gervasoni, Silvia, Casati, Lavinia, Bottai, Daniele, Merlo, Giorgio Roberto, Maggi, Roberto
Publicado 2022

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

por Manelfi, Candida, Gossen, Jonas, Gervasoni, Silvia, Talarico, Carmine, Albani, Simone, Philipp, Benjamin Joseph, Musiani, Francesco, Vistoli, Giulio, Rossetti, Giulia, Beccari, Andrea Rosario, Pedretti, Alessandro
Publicado 2021

Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump

por Gervasoni, Silvia, Mehla, Jitender, Bergen, Charles R., Leus, Inga V., Margiotta, Enrico, Malloci, Giuliano, Bosin, Andrea, Vargiu, Attilio V., Lomovskaya, Olga, Rybenkov, Valentin V., Ruggerone, Paolo, Zgurskaya, Helen I.
Publicado 2023