Projects

 

 

Citation

 

Editorships

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Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Targets ISSN: 1873-5592

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Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry ISSN: 1875-533X

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Member of the Editorial Board for the PeerJ ISSN: 2167-8359

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Member of the Editorial Board for the Current Bioinformatics ISSN: 2212-392X (Online) ISSN: 1574-8936 (Print)

 

Research

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Protein-Ligand Interacions

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Molecular Docking

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Bioinspired Computing

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Computational Systems Biology

 

Recent Publications

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Volkart PA et al. Cyclin-Dependent Kinase 2 in Cellular Senescence and Cancer. A Structural and Functional Review. Curr Drug Targets. 2018.

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de Ávila MB et al.. Structural Basis for Inhibition of Enoyl-[Acyl Carrier Protein] Reductase (InhA) from Mycobacterium tuberculosis. Curr Med Chem 2018.

Research Projects    

We have been working on the development of new computational tools to explore the scoring function space.        

     -Receptor-Ligand Systems Database   
     -SAnDReS   
     -Scoring Function Space   

     -Taba   

Evolutionary Algorithms Applied to the Study of Intermolecular Interactions  

The present research project aims to study protein-ligand interactions through the application of evolutionary algorithms and empirical scoring functions. It will be used structural information available at Protein Data Bank (PDB) and published binding affinity as well, in order to obtain training sets for empirical scoring functions to predict binding affinity. These scoring functions will be tuned using available binding-affinity data, sorted by enzymatic classes, which allows these functions to be specific for the molecular system to be simulated. In this way, we hope to give our humble contribution to the understanding of intermolecular interactions present in protein and ligands, a pivotal topic for computer-based drug design.    


Keywords: Protein, binding affinity, drug design, evolutionary algorithms, differential evolution

Funding: R$ 120.000,00 (one-hundred and twenty thousand reais)
Funding Agency: Conselho Nacional de Desenvolvimento Científico e Tecnológico - National Counsel of Technological and Scientific Development (www.cnpq.br)
Period: From March/2015 to February/2019. 
Principal Investigator : Walter F. de Azevedo Jr., Ph.D   
Process Number: 308883/2014-4