Advances and Perspectives in Applying Deep Learning for Drug Design and Discovery. - Celio F. Lipinski; Vinicius Gonçalves Maltarollo; Patrícia R. Oliveira 001; Albérico B. F. da Silva; Káthia Maria Honório (Frontiers Robotics AI, 2019)

Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels. - Vinicius Gonçalves Maltarollo; Ekaterina Shevchenko; Igor Daniel de Miranda Lima; Elio A. Cino; Glaucio Monteiro Ferreira; Antti Poso; Thales Kronenberger (J. Chem. Inf. Model., 2022)

MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling. - Gabriel Corrêa Veríssimo; Simone Queiroz Pantaleão; Philipe de Oliveira Fernandes; Jadson Castro Gertrudes; Thales Kronenberger; Káthia Maria Honório; Vinicius Gonçalves Maltarollo (J. Comput. Aided Mol. Des., 2023)

Andrographolide: A Diterpenoid from Cymbopogon schoenanthus Identified as a New Hit Compound against Trypanosoma cruzi Using Machine Learning and Experimental Approaches. - Henrique Barbosa; Gabriel Zarzana Espinoza; Maiara Amaral; Erica Valadares de Castro Levatti; Mariana Babberg Abiuzi; Gabriel Corrêa Veríssimo; Philipe de Oliveira Fernandes; Vinicius Gonçalves Maltarollo; Andre Gustavo Tempone; Káthia Maria Honório; João Henrique Ghilardi Lago (J. Chem. Inf. Model., 2024)

Machine Learning-Based Virtual Screening of Antibacterial Agents against Methicillin-Susceptible and Resistant Staphylococcus aureus. - 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; et al. (J. Chem. Inf. Model., 2024)

Understanding the Enzyme (S)-Norcoclaurine Synthase Promiscuity to Aldehydes and Ketones. - Brunno A. Salvatti; Marcelo A. Chagas; Philipe de Oliveira Fernandes; Yan F. X. Ladeira; Aline S. Bozzi; Veronica S. Valadares; Ana Paula Valente; Amanda S. de Miranda; Willian R. Rocha; Vinicius Gonçalves Maltarollo; Adolfo H. Moraes (J. Chem. Inf. Model., 2024)

Aminopyrimidine Derivatives as Multiflavivirus Antiviral Compounds Identified from a Consensus Virtual Screening Approach. - Mateus Sá Magalhães Serafim; Thales Kronenberger; Rafael Eduardo Oliveira Rocha; Amanda Del Rio Abreu Rosa; Thaysa Lara Gonçalves Mello; Antti Poso; Rafaela Salgado Ferreira; Jonatas Santos Abrahão; Erna Geessien Kroon; Bruno Eduardo Fernandes Mota; Vinicius Gonçalves Maltarollo (J. Chem. Inf. Model., 2024)

Look What You Made Me Do: Discerning Feature for Classification of Endocrine-Disrupting Chemical Binding to Steroid Hormone Receptors. - Azam Rashidian; Sini Pitkänen; Vinicius Gonçalves Maltarollo; Ulrich Schoppmeier; Ekaterina Shevchenko; Prasanthi Medarametla; Antti Poso; Jenni Küblbeck; Paavo Honkakoski; Thales Kronenberger (J. Chem. Inf. Model., 2025)