INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
SMILES Based Optimal Descriptors: QSAR Modeling Mutagenicity
Autor/es:
EDUARDO ALBERTO CASTRO; A.P. TOROPOVA; A.A. TOROPOV; S.KH. MAKSUDOV
Revista:
An Indian Journal
Referencias:
Año: 2007 vol. 2 p. 171 - 175
Resumen:
ABSTRACT
The QSAR (Quantitative structure-activity relationship) analysis of mutagenicity
of 16 dental monomers has been carried out by means of optimal
descriptors calculated with SMILES (Simplified molecular input line
entry system) notation. Statistical characteristics of these are n=11, r2=0.67,
s=0.59, F=18(training set); n=5, r2=0.87, s= 0.46, F=20(test set).2=0.67,
s=0.59, F=18(training set); n=5, r2=0.87, s= 0.46, F=20(test set).2=0.87, s= 0.46, F=20(test set).
n¦ 2007 Trade Science Inc. - INDIA2007 Trade Science Inc. - INDIA
