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"Computational scientists solve tomorrow's problems with yesterday's computers; computer scientists seem to do it the other way around."--anonymous.

Laboratory of Computational Systems Biology 

Welcome to the web site of the Computational Systems Biology research group of Prof. Walter F. de Azevedo Jr. We are a research group working on the development computer models to simulate natural systems. Our research interests are interdisciplinary with two major emphases: Bio-inspired computing and Computational Systems Biology. Our main goal is the development of research projects focused on Computational Systems Biology. We develop computational models for unraveling the molecular mechanisms underlying protein inhibition and protein-ligand interactions.                        

Here you find overall information about our research projects, publications, and teaching material.           


Research Projects     

The availability of more than 120,000 experimentally determined macromolecule structures paved the way to investigate computer models to predict three-dimensional structures of proteins and to simulate protein-ligand interactions. Furthermore, integrating protein structures and binding affinity information creates a favorable environment for the development specific scoring functions to predict ligand-binding affinity.  We are working in the development of bioinformatics tools to analyze protein-ligand interactions to carry out protein-ligand docking simulations and to predict three-dimensional structures of proteins.         

Re-dock result for the structure of cyclin-dependent kinase 2A4L. Scatter plot and ROC Curve generated by SAnDReS.


A small sample of our research projects running right now at azevedolab.net.   

     -SAnDReS   PubMed   
     -TABA: A Tool for Analysis of  Binding Affinitty   PubMed
     -Fine Tuning of Scoring Functions   PubMed  
     -Application of Molecular Docking to Nanobiotechnology   PubMed    
     -Protein-Ligand Docking Simulations   PubMed   
     -Application of Molecular Dynamics to Nanobiotechnolgy   PubMed    
     -Differential Evolution Applied to Protein-Folding Problem   PubMed    
     -Machine Learning Algorithms Applied to Systems Biology   PubMed   
     -Visualization Tools for Systems Biology Using Processing   PubMed    
     -Machine Learning for Development of Scoring Functions   PubMed    
     -Computational Systems Biology for AntiTB Drugs   PubMed   
     -Development of Scoring Functions for CDKs   PubMed   
     -Machine Learning Algorithms Applied to Bioinformatics   PubMed   
     -Crystallography Applied to Protein Targets   PubMed   


Publications 

 

 

Contact Us

If you have any question, please feel free to contact Prof. Walter F. de Azevedo Jr. e-mail: walter@azevedolab.net

Join Us

If you are interested in computational systems biology please contact us (e-mail: walter@azevedolab.net).