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.

 

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Russo and Azevedo. Advances in the Understanding of the Cannabinoid Receptor 1-Focusing on the Inverse Agonists Interactions. Curr Med Chem. 2018.

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Bitencourt-Ferreira... Development of a machine-learning model to predict Gibbs free energy of binding for protein-ligand complexes. Biophys Chem. 2018; 240:63–69.

 

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Amaral MEA et al.. Pre-clinical effects of metformin and aspirin on the cell lines of different breast cancer subtypes. Invest New Drugs. 2018; 36(5):782–796.

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de Ávila... Development of machine learning models to predict inhibition of 3-dehydroquinate dehydratase. Chem Biol Drug Des. 2018; 92:1468–1474.

 

 

Editor for the Following Journals

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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

 

Python Programming Language for Bioinformatics  

-Docking Root Mean Square Deviation (RMSD) in Python   ZIP          

      Crystallographic position and pose for docking simulation.


-B-factor Plot in Python   ZIP    

 

             B-factor plot generated by bfactor_plot.py  .


Dihedral Angle in Python   ZIP        

         Orthogonal system for calculation of torsion angle.   


- Ramachandran Plot in Python   ZIP     

                     Ramachandran plot for 1KXY