Classification of Plasmodium falciparum glucose-6-phosphate dehydrogenase inhibitors by support vector machine.
Mol Divers
; 17(3): 489-97, 2013 Aug.
Article
em En
| MEDLINE
| ID: mdl-23653283
ABSTRACT
Plasmodium falciparum glucose-6-phosphate dehydrogenase (PfG6PD) has been considered as a potential target for severe forms of anti-malaria therapy. In this study, several classification models were built to distinguish active and weakly active PfG6PD inhibitors by support vector machine method. Each molecule was initially represented by 1,044 molecular descriptors calculated by ADRIANA.Code. Correlation analysis and attribute selection methods in Weka were used to get the best reduced set of molecular descriptors, respectively. The best model (Model 2w) gave a prediction accuracy (Q) of 93.88 % and a Matthew's correlation coefficient (MCC) of 0.88 on the test set. Some properties such as [Formula see text] atom charge, [Formula see text] atom charge, and lone pair electronegativity-related descriptors are important for the interaction between the PfG6PD and the inhibitor.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Plasmodium falciparum
/
Inibidores Enzimáticos
/
Máquina de Vetores de Suporte
/
Glucosefosfato Desidrogenase
/
Antimaláricos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Mol Divers
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2013
Tipo de documento:
Article
País de afiliação:
China