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Int. J. Mol. Sci. 2014, 15(2), 3186-3203; doi:10.3390/ijms15023186
Article

Pattern Recognition Techniques Applied to the Study of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase Inhibition

1
, 2
, 2,†
, 3,4,†
, 5
, 5
, 6
 and 1,†,*
Received: 13 August 2013; in revised form: 21 January 2014 / Accepted: 24 January 2014 / Published: 21 February 2014
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Abstract: Chemometric pattern recognition techniques were employed in order to obtain Structure-Activity Relationship (SAR) models relating the structures of a series of adenosine compounds to the affinity for glyceraldehyde 3-phosphate dehydrogenase of Leishmania mexicana (LmGAPDH). A training set of 49 compounds was used to build the models and the best ones were obtained with one geometrical and four electronic descriptors. Classification models were externally validated by predictions for a test set of 14 compounds not used in the model building process. Results of good quality were obtained, as verified by the correct classifications achieved. Moreover, the results are in good agreement with previous SAR studies on these molecules, to such an extent that we can suggest that these findings may help in further investigations on ligands of LmGAPDH capable of improving treatment of leishmaniasis.
Keywords: pattern recognition; adenosine compounds; glyceraldehyde 3-phosphate dehydrogenase; antileishmanial activity pattern recognition; adenosine compounds; glyceraldehyde 3-phosphate dehydrogenase; antileishmanial activity
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Lozano, N.B.H.; Oliveira, R.F.; Weber, K.C.; Honorio, K.M.; Guido, R.V.C.; Andricopulo, A.D.; de Sousa, A.G.; da Silva, A.B.F. Pattern Recognition Techniques Applied to the Study of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase Inhibition. Int. J. Mol. Sci. 2014, 15, 3186-3203.

AMA Style

Lozano NBH, Oliveira RF, Weber KC, Honorio KM, Guido RVC, Andricopulo AD, de Sousa AG, da Silva ABF. Pattern Recognition Techniques Applied to the Study of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase Inhibition. International Journal of Molecular Sciences. 2014; 15(2):3186-3203.

Chicago/Turabian Style

Lozano, Norka B.H.; Oliveira, Rafael F.; Weber, Karen C.; Honorio, Kathia M.; Guido, Rafael V.C.; Andricopulo, Adriano D.; de Sousa, Alexsandro G.; da Silva, Albérico B.F. 2014. "Pattern Recognition Techniques Applied to the Study of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase Inhibition." Int. J. Mol. Sci. 15, no. 2: 3186-3203.


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