Discrimination and selection of new potential antibacterial compounds using simple topological descriptors.
J Mol Graph Model
; 21(5): 375-90, 2003 Mar.
Article
em En
| MEDLINE
| ID: mdl-12543136
ABSTRACT
The aim of the work was to discriminate between antibacterial and non-antibacterial drugs by topological methods and to select new potential antibacterial agents from among new structures. The method used for antibacterial activity selection was a linear discriminant analysis (LDA). It is possible to obtain a QSAR interpretation of the information contained in the discriminant function. We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and selection of new antibacterial agents.
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Base de dados:
MEDLINE
Assunto principal:
Simulação por Computador
/
Estrutura Molecular
/
Relação Quantitativa Estrutura-Atividade
/
Anti-Infecciosos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2003
Tipo de documento:
Article