Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": Application to QSPR/QSAR studies of organic compounds

In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descriptors: atom, atom-type and total linear indices of the molecular pseudograph's atom adjacency matrix. These novel molecular descriptors were used for the prediction of boiling point and partition co...

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Detalles Bibliográficos
Autores principales: Marrero Ponce, Yovani, Castillo Garit, Juan Alberto, Torrens, Francisco, Romero Zaldívar, Vicente, Castro, Eduardo A.
Formato: Articulo
Lenguaje:Español
Publicado: 2004
Materias:
Ciencias Exactas
Química
ethylene derivative
2-furylethylene
alkyl-alcohol
antibacterial activity
chemical analysis
QSAR
QSPR
multiple regression
TOMOCOMD-CARDD
physical chemistry
total and local linear indices
alcohol
drug design
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/35113
http://www.mdpi.com/1420-3049/9/12/1100
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata

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