Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR).
J Comput Chem
; 29(2): 211-9, 2008 Jan 30.
Article
em En
| MEDLINE
| ID: mdl-17559075
ABSTRACT
A new drug design method, the multiple field three-dimensional quantitative structure-activity relationship (MF-3D-QSAR), is proposed. It is a combination and development of classical 2D-QSAR and traditional 3D-QSAR. In addition to the electrostatic and van der Waals potentials, more potential fields (such as lipophilic potential, hydrogen bonding potential, and nonthermodynamic factors) are integrated in the MF-3D-QSAR. Meanwhile, a principal component analysis (PCA) and iterative double least square (IDLS) technique is developed for predicting the bioactivity of query drug candidates. As an example, the MF-3D-QSAR is applied to the design of neuraminidase inhibitor and to prove its predictive power, and some useful findings are obtained for developing drugs against influenza virus.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Antivirais
/
Desenho de Fármacos
/
Relação Quantitativa Estrutura-Atividade
/
Inibidores Enzimáticos
/
Virus da Influenza A Subtipo H5N1
/
Neuraminidase
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Comput Chem
Assunto da revista:
QUIMICA
Ano de publicação:
2008
Tipo de documento:
Article
País de afiliação:
China