A series of 3and 4-substituted 7-hydroxycoumarins analogues were analyzed for structure–activity relationship using sphere exclusion algorithm method. The QSAR studies were analyzed and the structural features contributing to the enhancement of activity were identified. 2D-QSAR statistically significant model with coefficient of determination (r2) of 0.8291 and cross validated correlation coeff...

A quantitative structure activity relationship (QSAR) study was performed on the fluroquinolones known to have anti-tuberculosis activity. The 3D-QSAR models were generated using stepwise variable selection of the four methods - multiple regression (MR), partial least square regression (PLSR), principal component regression (PCR) and artificial neural networks (kNN-MFA). The statistical result ...

UNLABELLED In vitro antitumor evaluation of the synthesized 46 compounds of 3,5-diaryl-4,5-dihydropyrazoles against EAC cell lines and 3D QSAR study using pharmacophore and Comparative Molecular Field Analysis (CoMFA) methods were described. CoMFA derived QSAR model shows a good conventional squared correlation coefficient r2 and cross validated correlation coefficient r2cv 0.896 and 0.568 resp...

It is important to determine whether a candidate molecule is capable of penetrating the partition coefficient octanolwater (LogPo/w) in drug discovery and development. The aim of this paper is to establish a predictive model for LogPo/w penetration using simple descriptors. The usefulness of the quantum chemical descriptors, calculated at the level of the HF theory using 6-31+G** basis set for ...

The recognition of adverse effects due to environmental endocrine disruptors in humans and wildlife has focused attention on the need for predictive tools to select the most likely estrogenic chemicals from a very large number of chemicals for subsequent screening and/or testing for potential environmental toxicity. A three-dimensional quantitative structure-activity relationship (QSAR) model u...

The development of a novel comprehensive approach for the prediction of hERG activity is herein presented. Software Phase has been used to derive a 3D-QSAR model, employing as alignment rule a common pharmacophore built on a subset of 22 highly active compounds (threshold Ki: 50 nM) against hERG K+ channel. Five features comprised the pharmacophore: two aromatic rings (R1 and R2), one hydrogen-...

This article is about the hierarchical quantitative structure-activity relationship technology (HiT QSAR) based on the Simplex representation of molecular structure (SiRMS) and its application for different QSAR/QSP(property)R tasks. The essence of this technology is a sequential solution (with the use of the information obtained on the previous steps) to the QSAR problem by the series of enhan...

One of the most applied methods in drug industry for development of new drugs is 3D-QSAR methodology. As p38-mitogen-activated protein kinase (p38-MAPK) plays a crucial role in regulating the production of such proinflammatory cytokines as tumor necrosis factor-α (TNF-α) and interleukin-1, emerging as an attractive target for new anti-inflammatory agents, we used a 3D-QSAR based method of Compa...

in this paper, a novel topological index, named m-index, is introduced based on expanded form of the wiener matrix. for constructing this index the atomic characteristics and the interaction of the vertices in a molecule are taken into account. the usefulness of the m-index is demonstrated by several qspr/qsar models for different physico-chemical properties and biological activities of a large...

In this study, quantitative structure activity relationship (QSAR) models for the antioxidant activity of polysaccharides were developed with 50% effective concentration (EC50) as the dependent variable. To establish optimum QSAR models, multiple linear regressions (MLR), support vector machines (SVM) and artificial neural networks (ANN) were used, and 11 molecular descriptors were selected. Th...