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Ester Hydrolysis Rate Constant Prediction from Quantum Topological Molecular Similarity Descriptors
The Journal of Physical Chemistry A, 2003A previously established method [J. Chem. Inf. Comput. Sci. 2001, 41, 764], called quantum topological molecular similarity, is applied to obtain an excellent and statistically validated quantitative structure - activity relationship (QSAR) of base-promoted hydrolysis rate constants for a set of 40 esters.
Chaudry, U. A. +1 more
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Supporting Information: Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors
2022Zenodo
Gugler, Stefan, Reiher, Markus
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Full molecular quantum similarity matrices as QSAR descriptors
2000In this chapter, a scheme of the application of molecular quantum similarity matrices to describe a molecular property of interest is exposed. Quantum similarity matrices need to be conveniently transformed when employed as descriptor source in QSAR procedures.
Ramon Carbó-Dorca +4 more
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CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles
Journal of Molecular Graphics and Modelling, 2006The results of the calculation of several molecular descriptors of isomeric thiadiazoles through the CBS-QB3 model chemistry are presented in this work. The results could be useful in quantitative structure-activity relationship (QSAR) or quantitative structure-property relationship (QSPR) studies of derivatives of the nitrogen-containing analogs of ...
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Journal of Computational Chemistry, 2007
AbstractThe 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
Bahram Hemmateenejad, Afshan Mohajeri
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AbstractThe 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
Bahram Hemmateenejad, Afshan Mohajeri
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Molecular Informatics, 2019
AbstractLinear quantitative structure‐property relationships (QSPRs) for the prediction of diffusion coefficients (log Dp) were developed for organic contaminants in two common passive sampler materials, polydimethylsiloxane (PDMS) and low‐density polyethylene (LDPE).
Alina M. Lampic +2 more
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AbstractLinear quantitative structure‐property relationships (QSPRs) for the prediction of diffusion coefficients (log Dp) were developed for organic contaminants in two common passive sampler materials, polydimethylsiloxane (PDMS) and low‐density polyethylene (LDPE).
Alina M. Lampic +2 more
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Physical Chemistry Chemical Physics, 2009
Abraham's H-bonding parameters alpha and beta have been described in terms of a minimal set of readily obtainable molecular descriptors. These parameters are basically equilibrium constants for complexation of acids with a reference base (alpha) or bases with a reference acid (beta) measured in a non-hydrogen bonding solvent such as tetrachloromethane.
Devereux, Mike +2 more
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Abraham's H-bonding parameters alpha and beta have been described in terms of a minimal set of readily obtainable molecular descriptors. These parameters are basically equilibrium constants for complexation of acids with a reference base (alpha) or bases with a reference acid (beta) measured in a non-hydrogen bonding solvent such as tetrachloromethane.
Devereux, Mike +2 more
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Journal of Chemical Information and Modeling, 2007
This paper presents a new protocol based on 3D molecular descriptors using QM calculations for use in CoMFA-like 3D-QSSR. The new method was developed and then applied to predict catalytic selectivity in the asymmetric alkylation of aldehydes catalyzed by Zn-aminoalcohols.
Manuel Urbano-Cuadrado +3 more
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This paper presents a new protocol based on 3D molecular descriptors using QM calculations for use in CoMFA-like 3D-QSSR. The new method was developed and then applied to predict catalytic selectivity in the asymmetric alkylation of aldehydes catalyzed by Zn-aminoalcohols.
Manuel Urbano-Cuadrado +3 more
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Journal of Molecular Structure, 2018
Abstract Omega-6 fatty acids are essential polyunsaturated fatty acids (PUFAs) and found in refined vegetable oils, nuts and seed that play a very important role in heart and brain function, along with normal growth and development. These acids have at least two double bonds and 18 carbon atoms (18:2) that the number of double bonds present refers to
Tuğba Gocen, M. H. Güven, Sevgi Bayari
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Abstract Omega-6 fatty acids are essential polyunsaturated fatty acids (PUFAs) and found in refined vegetable oils, nuts and seed that play a very important role in heart and brain function, along with normal growth and development. These acids have at least two double bonds and 18 carbon atoms (18:2) that the number of double bonds present refers to
Tuğba Gocen, M. H. Güven, Sevgi Bayari
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