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QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors
European Journal of Medicinal Chemistry, 2009Quantitative relationships between the molecular structure and the biological activity of 49 isosteric salicylamide derivatives as potential antituberculotics with a new mechanism of action against three Mycobacterial strains were investigated. The molecular structures were represented by quantum chemical B3LYP/6-31G( *) based molecular descriptors.
R, Dolezal +3 more
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Quantum Molecular Similarity. 3. QTMS Descriptors
Journal of Chemical Information and Computer Sciences, 2001Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we present a new molecular similarity method based on the topology of the electron density. This method is directly applicable to QSARs and is called quantum topological molecular similarity (QTMS). It has been tested for five sets of carboxylic systems including para-
O'Brien, S. E., Popelier, P. L A
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Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR
Polycyclic Aromatic Compounds, 2001Abstract Molecular quantum similarity establishes quantitative similarity measures between molecular structures by means of the comparison of their electronic distributions. From this theoretical framework, different molecular descriptors can be derived and used as QSAR parameters.
David Robert +2 more
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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., Popelier, P. L A
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Supporting Information: Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors
2022Zenodo
Gugler, Stefan, Reiher, Markus
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Quantum topological molecular descriptors in QSAR analysis of organophosphorus compounds
International Journal of Quantum Chemistry, 2011AbstractA Quantitative structure–activity relationship study is performed on a set of organophosphorus compounds to reveal structural and quantum‐chemical features influencing the toxic effect. The properties derived from the topological analysis of the electron density have been used to model the toxicity data. A multiple linear regression analysis in
Y. Paukku, G. Hill
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Journal of Chemical Information and Computer Sciences, 2002
The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite similar results to those obtained through Density Functional Theory (B3LYP/6-31G*) calculations.
Patrick, Bultinck +3 more
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The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite similar results to those obtained through Density Functional Theory (B3LYP/6-31G*) calculations.
Patrick, Bultinck +3 more
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SAR and QSAR in Environmental Research, 1999
In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity and to construct Quantitative Structure-Toxicity Relationships (QSTR) models. This study continues the recently described relationships between MQSM and log P values, which permits to use the theoretical MQSM as an alternative to the empirical hydrophobic
X, Gironés, L, Amat, R, Carbó-Dorca
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In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity and to construct Quantitative Structure-Toxicity Relationships (QSTR) models. This study continues the recently described relationships between MQSM and log P values, which permits to use the theoretical MQSM as an alternative to the empirical hydrophobic
X, Gironés, L, Amat, R, Carbó-Dorca
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
This study aims to investigate the structural and vibrational features of cefradine (the first-generation cephalosporin antibiotic) based on spectroscopic experiments and theoretical quantum chemical approach. The fundamental structural aspects of cefradine have been examined based on optimized geometry, spectroscopic behavior, intermolecular ...
Manoj Kumar, Chaudhary +7 more
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This study aims to investigate the structural and vibrational features of cefradine (the first-generation cephalosporin antibiotic) based on spectroscopic experiments and theoretical quantum chemical approach. The fundamental structural aspects of cefradine have been examined based on optimized geometry, spectroscopic behavior, intermolecular ...
Manoj Kumar, Chaudhary +7 more
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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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