Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies.
J Chem Inf Model
; 63(19): 6068-6080, 2023 10 09.
Article
en En
| MEDLINE
| ID: mdl-37729015
Substituents modulate reactions, but their effects are commonly described by using proxies to their functional group properties. Substituent descriptors from the quantum theory of atoms in molecules, which are true functional group properties, are related here to these proxies, which have historically had chemically relevant meaning. Due to the large number of descriptors, multivariate analysis is used to intuit their significance. Multiple linear regression, principal component, and partial least squares regression analyses highlight that these substituent descriptors contain similar information to the proxies while being intrinsic, predictable substituent properties. Sources of error limiting quantitative reproduction of the proxy data include transferability, experimental accuracy, and solvation issues.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Teoría Cuántica
/
Relación Estructura-Actividad Cuantitativa
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
Canadá
Pais de publicación:
Estados Unidos