Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro

Introduction: The identification of chemical compounds that interfere with SARS-CoV-2 replication continues to be a priority in several academic and pharmaceutical laboratories. Computational tools and approaches have the power to integrate, process and analyze multiple data in a short time. However...

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Main Author:	Ruatta, Santiago M. (author)
Other Authors:	Prada Gori, Denis N. (author), Fló Díaz, Martín (author), Lorenzelli, Franca (author), Perelmuter, Karen (author), Alberca, Lucas N. (author), Bellera, Carolina L. (author), Medeiros, Andrea (author), López, Gloria V. (author), Ingold, Mariana (author), Porcal, Williams (author), Dibello, Estefanía (author), Ihnatenko, Irina (author), Kunick, Conrad (author), Incerti, Marcelo (author), Luzardo, Martín (author), Colobbio, Maximiliano (author), Ramos, Juan Carlos (author), Manta, Eduardo (author), Minini, Lucía (author), Lavaggi, María Laura (author), Hernández, Paola (author), Šarlauskas, Jonas (author), Huerta García, César Sebastián (author), Castillo, Rafael (author), Hernández-Campos, Alicia (author), Ribaudo, Giovanni (author), Zagotto, Giuseppe (author), Carlucci, Renzo (author), Medrán, Noelia S. (author), Labadie, Guillermo R. (author), Martinez-Amezaga, Maitena (author), Delpiccolo, Carina M. L. (author), Mata, Ernesto G. (author), Scarone, Laura (author), Posada, Laura (author), Serra, Gloria (author), Calogeropoulou, Theodora (author), Prousis, Kyriakos (author), Detsi, Anastasia (author), Cabrera, Mauricio (author), Álvarez, Guzmán (author), Aicardo, Adrián (author), Araújo, Verena (author), Chavarría, Cecilia (author), Peterlin Mašič, Lucija (author), Gantner, Melisa E. (author), Llanos, Manuel A. (author), Rodríguez, Santiago (author), Gavernet, Luciana (author), Park, Soonju (author), Heo, Jinyeong (author), Lee, Honggun (author), Paul Park, Kyu-Ho (author), Bollati-Fogolín, Mariela (author), Pritsch, Otto (author), Shum, David (author), Talevi, Alan (author), Comini, Marcelo A. (author)
Format:	article
Language:	English
Published:	2023
Subjects:	COVID-19 Artificial intelligence Coronavirus Drug discovery In silico screening Protease Rubbish in rubbish out Target-based INTELIGENCIA ARTIFICIAL CORONAVIRUS DESCUBRIMIENTO DE DROGAS TAMIZAJE MASIVO PÉPTIDO HIDROLASAS EXPECTATIVAS DE RESULTADOS
Online Access:	https://hdl.handle.net/20.500.12008/53985
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