Graduated in Physics from the University of Brasília (1992), Master in Physics from the University of Brasília (1995) and PhD in Biophysics from the Carlos Chagas Filho Biophysics Institute of the Federal University of Rio de Janeiro (2000). He is currently a researcher at the National Laboratory for Scientific Computing and leader of the Molecular Modeling of Biological Systems group. He works in the area of drug design and protein structure prediction with emphasis on the development of algorithms, computational methods and programs using computational and artificial intelligence techniques. His research group developed the DockThor program and the DockThor-VS web server for virtual screening of compounds.
DockThor-VS: A high-throughput virtual screening molecular docking platform coupled to the Brazilian supercomputer Santos Dumont
Structure-based drug design (SBDD) methodologies are essential tools for the investigation of protein−ligand interactions, playing a crucial role in the rational development of new drugs. Molecular docking is one of the most used SBDD approaches and has been improved continuously through the development of more sophisticated and accurate strategies. The DockThor program is a protein−ligand docking method developed at the Brazilian National Laboratory for Scientific Computing freely available to the academic community via the DockThor-VS web server. In this talk, we present the main methodological aspects and computational characteristics of the DockThor-VS virtual screening platform. We also present the recent developments implemented to permit high-throughput virtual screening drug repurposing experiments using curated libraries of currently available drugs on the market and curated structures of potential therapeutic targets from SARS-CoV-2. DockThor- VS is coupled to the Brazilian supercomputer Santos Dumont and available at https://www.dockthor.lncc.br.