AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology

por Goßen, Jonas, Ribeiro, Rui Pedro, Bier, Dirk, Neumaier, Bernd, Carloni, Paolo, Giorgetti, Alejandro, Rossetti, Giulia
Publicado 2023

Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution

por Hoang, Linh Gia, Goßen, Jonas, Capelli, Riccardo, Nguyen, Toan T., Sun, Zhaoxi, Zuo, Ke, Schulz, Jörg B., Rossetti, Giulia, Carloni, Paolo
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

A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

por Gossen, Jonas, Albani, Simone, Hanke, Anton, Joseph, Benjamin P., Bergh, Cathrine, Kuzikov, Maria, Costanzi, Elisa, Manelfi, Candida, Storici, Paola, Gribbon, Philip, Beccari, Andrea R., Talarico, Carmine, Spyrakis, Francesca, Lindahl, Erik, Zaliani, Andrea, Carloni, Paolo, Wade, Rebecca C., Musiani, Francesco, Kokh, Daria B., Rossetti, Giulia
Publicado 2021

Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen

por Kuzikov, Maria, Costanzi, Elisa, Reinshagen, Jeanette, Esposito, Francesca, Vangeel, Laura, Wolf, Markus, Ellinger, Bernhard, Claussen, Carsten, Geisslinger, Gerd, Corona, Angela, Iaconis, Daniela, Talarico, Carmine, Manelfi, Candida, Cannalire, Rolando, Rossetti, Giulia, Gossen, Jonas, Albani, Simone, Musiani, Francesco, Herzog, Katja, Ye, Yang, Giabbai, Barbara, Demitri, Nicola, Jochmans, Dirk, Jonghe, Steven De, Rymenants, Jasper, Summa, Vincenzo, Tramontano, Enzo, Beccari, Andrea R., Leyssen, Pieter, Storici, Paola, Neyts, Johan, Gribbon, Philip, Zaliani, Andrea
Publicado 2021