Philipe Oliveira Fernandes, Anna Letícia Teotonio Dias, Valtair Severino Dos Santos Júnior, Mateus Sá Magalhães Serafim, Yamara Viana Sousa, Gustavo Claro Monteiro, Isabel Duarte Coutinho, Marilia Valli, Marina Mol Sena Andrade Verzola, Flaviano Melo Ottoni, Rodrigo Maia de Pádua, Fernando Bombarda Oda, André Gonzaga Dos Santos, Adriano Defini Andricopulo, Vanderlan da Silva Bolzani, Bruno Eduardo Fernandes Mota, Ricardo José Alves, Renata Barbosa de Oliveira, Thales Kronenberger, Vinícius Gonçalves Maltarollo
The application of computer-aided drug discovery (CADD) approaches has enabled the discovery of new antimicrobial therapeutic agents in the past. The high prevalence of methicillin-resistant Staphylococcus aureus (MRSA) strains promoted this pathogen to a high-priority pathogen for drug development. In this sense, modern CADD techniques can be valuable tools for the search for new antimicrobial agents. We employed a combination of a series of machine learning (ML) techniques to select and evaluate potential compounds with antibacterial activity against methicillin-susceptible S...
March 4, 2024: Journal of Chemical Information and Modeling