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

 

Docking School      

-Re-dock of Roscovitine Against Human Cyclin-Dependent Kinase 2   PubMed   2A4L     

     -Using AutoDock 4    ZIP   
     -Using AutoDock Vina    ZIP   
     -Using GemDock   ZIP   
     -Using Molegro Virtual Docker   ZIP   Linux   MacOSX   Windows    
     -Using SwissDock   ZIP   

-Manuals   

     -AutoDock 2.4   
     -AutoDock 3.05  
     -AutoDock 4.2.6   
     -AutoDock Vina   
     -GemDock 2.1   
     -Molegro Data Modeller    
     -Molegro Virtual Docker 6   

-Webservers for Protein-ligand Docking Simulations   

     -DockBlast   
     -PatchDock       
     -SwissDock