A new computer program for QSAR‐analysis: ARTE‐QSAR

Damme, Sofie Van; Bultinck, Patrick

doi:10.1002/jcc.20664

Cited by 36 publications

(18 citation statements)

References 12 publications

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“…53 This program allows deriving regressions and correlations with main focus on the statistical validity and allows to establish the domain of applicability of the regressions found.…”

Section: Methodsmentioning

confidence: 99%

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

2007

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The aromaticity and local-aromaticity of a large set of polycyclic aromatic hydrocarbons (PAHs) is studied using multicenter delocalization indices from generalized population analysis and the popular nucleus independent chemical shift (NICS) index. A method for the fast computation of the NICS values is introduced, using the so-called pseudo-pi-method. A detailed examination is made of the multidimensional nature of aromaticity. The lack of a good correlation between the NICS and the multicenter delocalization indices is reported and the grounds discussed. It is shown through a thorough statistical analysis that the NICS values arise not only from local aromaticity of the benzenoid rings, but also from other circuits. It is shown that the NICS indices do not reveal the individual aromatic nature of a specific ring, contrary to the delocalization indices.

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“…53 This program allows deriving regressions and correlations with main focus on the statistical validity and allows to establish the domain of applicability of the regressions found.…”

Section: Methodsmentioning

confidence: 99%

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

2007

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“…The NICSzz [10,32] were also calculated in the Pseudo-π approach [1] using Gaussian-03. For the study of correlations between the NICS and multicenter indices, the ARTE-QSAR program was used [33] .…”

Section: Methodsmentioning

confidence: 99%

Multidimensionality of delocalization indices and nucleus‐independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality

2010

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1 AbstractIn a recent contribution we examined the effect of ten-and fourteencenter circuits on the Nucleus Independent Chemical Shifts (NICS) using Multicentre Bond Indices (MCBI) [1] . In this study the non-local contributions to the NICS are further investigated for a larger set of polycyclic aromatic hydrocarbons (PAH). To achieve this the NICS are predicted using the MCBI and compared with ab initio results. by the higher-order circuits encircling the ring at which it is evaluated, but also by the local aromaticity of the surrounding rings and occasionally, like in the case of Coronene, the NICS are even influenced by currents farther away in the molecule.

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“…They proposed an external set to verify credibility and strength of a model. Therefore, the predictive capabilities of all the constituted models were appraised by calculating their R 2 employing their related test set compounds . Two different equations that were discussed by Schuuremann et al used for the calculation of q 2 from an external evaluation set

q_{ext 1}^{2} = 1 - \frac{\sum_{n = 1}^{N} {|A_{n_{test}}^{\exp} - A_{n_{t est}}^{calc}|}^{2}}{\sum_{n = 1}^{N} {|A_{n_{test}}^{\exp} - {\overset{A}{true}}_{italictr}^{\exp}|}^{2}}

q_{ext 2}^{2} = 1 - \frac{\sum_{n = 1}^{N} {|A_{n_{test}}^{\exp} - A_{n_{test}}^{calc}|}^{2}}{\sum_{n = 1}^{N} {|A_{n_{test}}^{\exp} - {\overset{A}{true}}_{n_{test}}^{\exp}|}^{2}}

where

A_{n}^{\exp}

is the experimental activity,

A_{n}^{calc}

is the predicted activity, N is the number of tested molecules without employing the left‐out compound in the model construction, and

{\overset{false¯}{A}}_{n}^{\exp}

is the average of experimental activities.…”

Section: Methodsmentioning

confidence: 99%

A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines

Şahin

Sarıpınar

2020

J Comput Chem

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To understand the structure–activity correlation of a group of tetrahydrodibenzazocines as inhibitors of 17β‐hydroxysteroid dehydrogenase type 3, we have performed a combined genetic algorithm (GA) and four‐dimensional quantitative structure–activity relationship (4D‐QSAR) modeling study. The computed electronic and geometry structure descriptors were regulated as a matrix and named as electron‐conformational matrix of contiguity (ECMC). A chemical property‐based pharmacophore model was developed for series of tetrahydrodibenzazocines by EMRE software package. GA was employed to choose an optimal combination of parameters. A model has been developed for estimating anticancer activity quantitatively. All QSAR models were established with 40 compounds (training set), then they were considered for selective capability with additional nine compounds (test set). A statistically valid 4D‐QSAR (Rtraining2=0.856,Rtest2=0.851 and q2 = 0.650) with good external set prediction was obtained.

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A new computer program for QSAR‐analysis: ARTE‐QSAR

Cited by 36 publications

References 12 publications

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

Multidimensionality of delocalization indices and nucleus‐independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality

A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines

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