Browsing by Author "Poroikov, Vladimir"
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Exploring Scoring Function Space: Developing Computational Models for Drug Discovery
Bitencourt Ferreira, Gabriela; Villarreal, Marcos A.; Quiroga, Rodrigo; Biziukova, Nadezhda; Poroikov, Vladimir; Tarasova, Olga; de Azevedo, Walter F. Jr. (2024-05-01)Background: The idea of scoring function space established a systems-level approach to address the development of models to predict the affinity of drug molecules by those interested in drug discovery. Objective: Our goal ... -
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 ...