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Seus, Vinicius Rosa; Perazzo, Giovanni Xavier; Winck, Ana Trindade; Werhli, Adriano Velasque; Machado, Karina dos Santos
(2014)
The receptor-ligand interaction evaluation is one important step in rational drug design. The databases that provide the structures of the ligands are growing on a daily basis. This makes it impossible to test all the ...
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Barros, Rodrigo Coelho; Winck, Ana Trindade; Machado, Karina dos Santos; Basgalupp, Márcio Porto; Carvalho, Andre Carlos Ponce de Leon Ferreira de; Ruiz, Duncan Dubugras Alcoba; Souza, Osmar Norberto de
(2012)
Background: This paper addresses the prediction of the free energy of binding of a drug candidate with enzyme
InhA associated with Mycobacterium tuberculosis. This problem is found within rational drug design, where ...
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Winck, Ana Trindade; Machado, Karina dos Santos; Souza, Osmar Norberto de; Ruiz, Duncan Dubugras Alcoba
(2013)
Background: Data preprocessing is a major step in data mining. In data preprocessing, several known techniques
can be applied, or new ones developed, to improve data quality such that the mining results become more
accurate ...
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Cohen, Elisangela Machado Leal; Machado, Karina dos Santos; Cohen, Marcelo; Souza, Osmar Norberto de
(2011)
Background: Protein/receptor explicit flexibility has recently become an important feature of molecular docking
simulations. Taking the flexibility into account brings the docking simulation closer to the receptors’ real ...
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Machado, Karina dos Santos; Schroeder, Evelyn Koeche; Ruiz, Duncan Dubugras Alcoba; Cohen, Elisangela Machado Leal; Souza, Osmar Norberto de
(2011)
Background: In silico molecular docking is an essential step in modern drug discovery when driven by a well
defined macromolecular target. Hence, the process is called structure-based or rational drug design (RDD). In ...
