Quantitative structure-activity relationships employing independent quantum chemical indexes

Lukovits, István

doi:10.1021/jm00362a003

Cited by 22 publications

(16 citation statements)

References 3 publications

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“…It appears that Lukovits [43] was first who used orthogonal descriptors. He has employed orthogonal quantum-chemical descriptors in his QSAR study on pharmacological activity (enzyme inhibition) of 1,4-benzodiazepin-2-ones, benzylamines and tetracyclines.…”

Section: Introductionmentioning

confidence: 99%

New Developments in QSPR/QSAR Modeling Based on Topological Indices

Lučić

Trinajstić

1997

SAR and QSAR in Environmental Research

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An efficient algorithm for deriving QSPR/QSAR models with nonorthogonal and ordered orthogonal descriptors, based on orthogonalization of topological indices, is presented. It is applied to structure-boiling point modeling of nonanes as the test case. The selection of the best descriptors from multivariate linear regression modeling is carried out using descriptors which are first orthogonalized. It is shown that such an algorithm is applicable for the selection of the best descriptors in a multivariate linear regression model even to very large sets of descriptors. A computationally-effective method for the (ordered) orthogonalization of topological indices is also introduced. By the use of an ordered orthogonalization procedure it is possible to select the best order of descriptors for orthogonalization. The orthogonalization in the selected order of descriptors produces models with a smaller number of significant descriptors. The comparison between QSPRiQSAR models with nonorthogonal and ordered orthogonal topological indices favors the latter models. It is also shown that the enlarging of the basis set results in better QSPRiQSAR models, but it is not possible to know in advance whether it is better to use a nonlinear transformation of the smaller basis or to compute additional descriptors.

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Section: Introductionmentioning

confidence: 99%

New Developments in QSPR/QSAR Modeling Based on Topological Indices

Lučić

Trinajstić

1997

SAR and QSAR in Environmental Research

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“…The factor analysis was therefore rerun with the averaged values of the parameters. The main feature of this analysis was found to be the generation of 9 orthogonal factors with eigenvalues greater than unity (a commonly accepted significance criterion [21,22]) compared to only 8 generated from the static values. This indicates that there is more information in the matrix of averaged values than in the static data matrix.…”

Section: Resultsmentioning

confidence: 99%

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

Hudson

George

Ford

et al. 1992

J Computer-Aided Mol Des

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Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.

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“…We choose Becke QSPR model: QSPR models are mathematical models that attempt to relate the structure -derived features of a compound to its biological or physicochemical activity. In this work, attempts are made to correlate some sets of composite index (quantum chemical and reactivity parameters) with the conductivity of the studied solutions using the non-linear model proposed by Lukovits et al 16 :…”

Section: Structure Of Investigated Moleculementioning

confidence: 99%

Aqueous and water-ethanol solvents acid benzoic solutions Conductivity: experimental and theoretical studies

2021

JCBSC

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The present work reports the study of the conductivity of aqueous and water-ethanol solvents benzoic acid solutions. The experimental data obtained from conductivity measurements for different concentrations, temperatures and dielectric constants were analysed and EXCEL software was used to find the best fitting curves. Quantum chemical approach, realised using Density Functional Theory (DFT) based on B3LYP functional and 6-311 G(d, p) basis set led to global parameters as EHOMO (highest occupied molecular orbital), ELUMO (lowest unoccupied molecular orbital), ΔE (energy gap), µ (dipole moment), χ (electronegativity), η (global hardness) and S (global softness). A QSPR approach based on the non-linear Lukovits model was also established between conductivity σ and some molecular parameter sets.

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Quantitative structure-activity relationships employing independent quantum chemical indexes

Cited by 22 publications

References 3 publications

New Developments in QSPR/QSAR Modeling Based on Topological Indices

New Developments in QSPR/QSAR Modeling Based on Topological Indices

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

Aqueous and water-ethanol solvents acid benzoic solutions Conductivity: experimental and theoretical studies

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