Projects
SAnDReS: Statistical Analysis of Docking Results and Scoring functions
Taba: A Tool to Analyze the Binding Affinity
Citation
Editorships
Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Targets ISSN: 1873-5592
Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry ISSN: 1875-533X
Member of the Editorial Board for the PeerJ ISSN: 2167-8359
Member of the Editorial Board for the Current Bioinformatics ISSN: 2212-392X (Online) ISSN: 1574-8936 (Print)
Research
Protein-Ligand Interacions
Molecular Docking
Bioinspired Computing
Computational Systems Biology
Recent Publications
Volkart PA et al. Cyclin-Dependent Kinase 2 in Cellular Senescence and Cancer. A Structural and Functional Review. Curr Drug Targets. 2018.
de Ávila MB et al.. Structural Basis for Inhibition of Enoyl-[Acyl Carrier Protein] Reductase (InhA) from Mycobacterium tuberculosis. Curr Med Chem 2018.
Protein-Ligand Interactions 
In the study of intermolecular interactions involving protein and ligands, we expect to gain further insights into the structural basis for the specificity of small-molecule ligands against a specific protein target (De Azevedo, 2008). Analysis of protein-ligand interaction is a central problem in the drug design. Knowledge of the key features responsible for the specificity of a ligand for a protein allows us to determine which physical-chemical parameters could be changed to improve the protein-ligand interaction (De Azevedo & Dias, 2008a). Furthermore, the development of a computational model to predict the binding affinity based on the atomic coordinates of a protein-ligand complex (De Azevedo & Dias, 2008b) opens the possibility to apply virtual screening approaches to search small-molecule databases to identify a drug candidate (De Azevedo, 2010a). To study protein-ligand interactions, we make use of protein crystallography (Canduri & De Azevedo, 2008), nuclear magnetic resonance spectroscopy (Fadel et al., 2005), molecular docking (De Azevedo, 2010b), and molecular dynamics (De Azevedo, 2011).