Can I read Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols on EtoBox?

Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols by Bahram Hemmateenejad; Afshan Mohajeri is a Chemistry article available to read on EtoBox.

What is Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols about?

## Abstract The usefulness of a novel type of electronic descriptors called quantum topological molecular similarity (QTMS) indices for describing the quantitative effects of molecular electronic environments on the O‐methylation kinetic of substituted phenols has been investigated. QTMS theory produces for each molecule a matrix of descriptors, containing bond (or structure) information in one dimension and electronic effects in another dimension, instead of other methods producing a vector of descriptors for each molecule. A collection of chemometrics tools including principal component analysis (PCA), partial least squares (PLS), and genetic algorithms (GA) were used to model the structure‐kinetic data. PCA separated the bond and descriptor effects, and PLS modeled the effects of these parameters on the rate constant data, and GA selected the most relevant subset of variables. The model performances were validated by both cross‐validation and external validation. The results indicated that the proposed models could explain about 95% of variances in the rate constant data. The significant effects of variables on the reaction kinetic were identified by calculating variable importa

Who reads Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols?

Author

Bahram Hemmateenejad; Afshan Mohajeri

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2007

Language

EN

Field

Chemistry (Physical Sciences)