Browsing Facultad de Ciencias Químicas by Author "https://orcid.org/0000-0001-5015-0531"

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    • SAnDReS 2.0: Development of machine-learning models to explore the scoring function space 

      de Azevedo, Walter Filgueira Jr.; Rodrigo, Quiroga; Villarreal, Marcos Ariel; Freitas da Silveira, Nelson José; Bitencourt-Ferreira, Gabriela; Duarte da Silva, Amauri; Veit-Acosta, Martina; Rufino Oliveira, Patricia; Tutone, Marco; Biziukova, Nadezhda; Poroikov, Vladimir; Tarasova, Olga; Baud, Stéphaine (2024-06-20)
      Classical scoring functions may exhibit low accuracy in determining ligand binding affinity for proteins. The availability of both protein-ligand structures and affinity data make it possible to develop machine-learning ...