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Research Projects   

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

     -SAnDReS   
     -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