Structural Characterization of LsrK as a Quorum Sensing Target and a Comparison between X-ray and Homology Models. - Prasanthi Medarametla; Thales Kronenberger; Tuomo Laitinen; Antti Poso (J. Chem. Inf. Model., 2021)

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)

Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2. - Lucianna Helene Santos; Thales Kronenberger; Renata G. Almeida; Elany B. Silva; Rafael E. O. Rocha; Joyce C. Oliveira; Luiza V. Barreto; Danielle Skinner; Pavla Fajtová; Miriam A. Giardini; Brendon Woodworth; Conner Bardine; et al. (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)

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)

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)