title: Pattern recognition techniques applied to the study of leishmanial glyceraldehyde-3-phosphate dehydrogenase inhibition.
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.
authors.affiliation: Instituto de Química de São Carlos, USP, São Carlos (SP), 13566-590, Brazil. nbhl_@hotmail.com.
authors.forename: Norka B H
authors.initials: NB
authors.lastname: Lozano
authors.affiliation: Universidade Federal da Paraíba, João Pessoa (PB), 58051-900, Brazil. rfarias.quimica@gmail.com.
authors.forename: Rafael F
authors.initials: RF
authors.lastname: Oliveira
authors.affiliation: Universidade Federal da Paraíba, João Pessoa (PB), 58051-900, Brazil. kac.weber@gmail.com.
authors.forename: Karen C
authors.initials: KC
authors.lastname: Weber
authors.affiliation: Escola de Artes Ciências e Humanidades, USP, São Paulo (SP), 03828-000, Brazil. kamaho@gmail.com.
authors.forename: Kathia M
authors.initials: KM
authors.lastname: Honorio
authors.affiliation: Instituto de Física de São Carlos, USP, São Carlos (SP), 13566-590, Brazil. rvcguido@ifsc.usp.br.
authors.forename: Rafael V C
authors.initials: RV
authors.lastname: Guido
authors.affiliation: Instituto de Física de São Carlos, USP, São Carlos (SP), 13566-590, Brazil. aandrico@ifsc.usp.br.
authors.forename: Adriano D
authors.initials: AD
authors.lastname: Andricopulo
authors.affiliation: Universidade Estadual do Sudoeste da Bahia, Itapetinga (BA), 45700-000, Brazil. gamasousa@yahoo.com.br.
authors.forename: Alexsandro G
authors.initials: AG
authors.lastname: de Sousa
authors.affiliation: Instituto de Química de São Carlos, USP, São Carlos (SP), 13566-590, Brazil. alberico@iqsc.usp.br.
authors.forename: Albérico B F
authors.initials: AB
authors.lastname: da Silva
mesh_terms: D000241:Adenosine / Q000031:analogs & derivatives / Q000378:metabolism; D016000:Cluster Analysis; D005987:Glyceraldehyde-3-Phosphate Dehydrogenases / Q000037:antagonists & inhibitors / Q000378:metabolism*; D007894:Leishmania mexicana / Q000201:enzymology*; D008958:Models, Molecular; D025341:Principal Component Analysis; D011485:Protein Binding; D013329:Structure-Activity Relationship
chemical_list: D005987:Glyceraldehyde-3-Phosphate Dehydrogenases; D000241:Adenosine