QSAR study about ATP-sensitive potassium channel activation of cromakalim analogues using CP-MLR approach

Sharma, S. K.; Prabhakar, Yenamandra S.; Singh, Prithvi; Sharma, B. K.

doi:10.1016/j.ejmech.2008.01.020

Cited by 30 publications

(21 citation statements)

References 29 publications

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“…Its procedural aspects and implementation are discussed in some of the recent publications Table 1 Structures, observed and modeled biological actions of training and test set arylpiperazinylthioalkyl derivatives at 5-HT 1A -and a 1 -adrenergic receptors ( Fig. 1 [20][21][22][23]. The thrust of this procedure is in its embedded 'filters'.…”

Section: Model Developmentmentioning

confidence: 98%

A rationale for the activity profile of arylpiperazinylthioalkyls as 5-HT1A-serotonin and α1-adrenergic receptor ligands

Sharma¹,

Sarbhai²,

Singh³

2010

European Journal of Medicinal Chemistry

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Section: Model Developmentmentioning

confidence: 98%

A rationale for the activity profile of arylpiperazinylthioalkyls as 5-HT1A-serotonin and α1-adrenergic receptor ligands

Sharma¹,

Sarbhai²,

Singh³

2010

European Journal of Medicinal Chemistry

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“…The QSAR (quantitative structure-activity relationship) modeling results show that receptor binding of a compound can be predicted from combination of electrostatic potential and geometrical structural analysis [1]. In these studies, various structural and physicochemical descriptors obtained both in experimental and in-silico ways are applied [2][3][4][5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

NMR QSAR Model for the Analysis of 4‐(5‐Arylamino‐1,3,4‐thiadiazol‐2‐yl)benzene‐1,3‐diols

Matysiak

Niewiadomy

Paw

et al. 2011

Archiv der Pharmazie

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We have developed a NMR data quantitative structure-activity relationship NMR-QSAR model based on (1)H- and (13)C-NMR experimental spectral data of 4-(5-arylamino-1,3,4-thiadiazol-2-yl)benzene-1,3-diols. Compounds show in-vitro antiproliferative activity against some human cancer cell lines. Two-parameter equations obtained by the multiple linear regression procedure showed that chemical shifts of the protons of hydroxyl groups and carbon atoms of the 1,3,4-thiadiazole ring are the decisive descriptors of inhibition interactions of the compounds. The models gave leave-one-out (LOO) cross-validation ranges from 78% to 93%. The obtained NMR-QSAR equations provide a rapid, reliable, and simple way for predicting the antiproliferative activity of N-substituted 4-(5-amino-1,3,4-thiadiazol-2-yl)benzene-1,3-diols.

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“…Topological index, geometrical descriptors, and other descriptors are included in QSAR studies. The two-dimensional (2D) autocorrelation descriptor has been successfully used to construct same kinds of QSAR model for modeling biological activities (Saíz-Urra et al, 2007;Sharma et al, 2008;Caballero et al, 2008).…”

Section: Introductionmentioning

confidence: 99%

QSAR studies of imidazopyridine derivatives as Et-PKG inhibitors using the PSO-SVM approach

Cheng

Zhang

2009

Med Chem Res

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In this work, the multiple linear regression (MLR) and support vector machine (SVM) methods were applied for modeling and predicting the inhibitory activity of imidazopyridine derivatives with two-dimensional (2D) autocorrelation descriptors calculated from the molecular structure alone for the first time. We define the new objective function as fitness, and it can guide the particle swarm optimization (PSO) method to select important descriptors which are responsible for the inhibitory activity of these compounds. The square of the correlation coefficient (R 2 = 0.897), the square of correlation coefficients of the test set R 2 ext ¼ 0:660 À Á , and the obtained statistical parameter of the calibrating set in the PSO-SVM model was 0.743, which demonstrated the reliability of the model. The PSO-SVM model is superior over the PSO-MLR method in the dataset with imidazopyridine derivatives as Et-PKG inhibitors. Our best quantitative structure-activity relationship model illustrates the importance of an adequate distribution of atomic properties represented in topological frames and reveals atomic masses, van der Waals volumes, Sanderson electronegativities, and polarizabilities to be the most influential atomic properties in the structures of the imidazopyridine derivatives.

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QSAR study about ATP-sensitive potassium channel activation of cromakalim analogues using CP-MLR approach

Cited by 30 publications

References 29 publications

A rationale for the activity profile of arylpiperazinylthioalkyls as 5-HT1A-serotonin and α1-adrenergic receptor ligands

A rationale for the activity profile of arylpiperazinylthioalkyls as 5-HT1A-serotonin and α1-adrenergic receptor ligands

NMR QSAR Model for the Analysis of 4‐(5‐Arylamino‐1,3,4‐thiadiazol‐2‐yl)benzene‐1,3‐diols

QSAR studies of imidazopyridine derivatives as Et-PKG inhibitors using the PSO-SVM approach

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