摘要:

Attempts were made to develop hierarchical quantitative structure-activity relationship (QSAR) models for the dermal penetration of polycyclic aromatic hydrocarbons (PAHs) using four classes of theoretical structural parameters;viz., topostructural, topochemical, geometric, and quantum chemical descriptors; and physicochemical properties such as molecular weight (MW) and lipophilicity (logP- octanol/water). The results show that topostructural, topechemical, and geometric descriptors and molecular weight are equally effective in predicting the dermal penetration of PAHs. Quantum chemical parameters did not make any improvements in the predictive power of the QSAR models.

ISSN:1062-936X    

DOI:10.1080/10629369908039162

出版商:Taylor & Francis Group    

年代:1999

数据来源: Taylor

摘要:

Literature data on the toxicity of substituted benzenes for two bioluminescent bacteria,Pseudomonas fluorescensandVibrio fischerihave been compared and analysed in relation to a set of computed molecular physico–chemical properties using a quantitative structure-activity approach. The quantitative structure-toxicity relationships of the compounds in each species showed marked differences when based upon semi-empirical molecular-orbital whole molecule and atom based properties.

ISSN:1062-936X    

DOI:10.1080/10629369908039163

出版商:Taylor & Francis Group    

年代:1999

数据来源: Taylor

摘要:

A new descriptor of molecular structure for use in the derivation of predictive QSAR and QSPR models. EEVA, is described. EEVA (Electronic Eigen Value) is a modification of the recently proposed EVA approach, but it is based on computationally derived molecular orbital energies instead of vibrational frequencies. Like EVA, it is also invariant to alignment of the structures concerned. EEVAs performance has been tested in different applications and its predictive ability was clearly demonstrated. In particular, it seems to be suitable for ‘pure’ electronic substituent effectsi.e., for cases in which both hydrophobic and steric factors are of minor importance.

ISSN:1062-936X    

DOI:10.1080/10629369908039164

出版商:Taylor & Francis Group    

年代:1999

数据来源: Taylor

摘要:

Molecular connectivity has been applied to the search of new compounds with activity against the protozoanToxoplasma gondii, using a stepwise linear discriminant analysis (SLDA) which is able to classify a compound according its activity either as active or as inactive. Among the selected compounds, andrographolide and dibenzotiophene sulfone stand out, both with IC50values lower than 1 μg/m1, which are comparable to these of drugs such as sulfamethoxazole, pyrimethamine and trimethoprim, with IC50values equal to 1.1, 0.04 and 2.31 μg/ml, respectively. These results confirm the usefulness of our topological approach for the selection and design of new-lead drugs active againstToxoplasma gondii.

ISSN:1062-936X    

DOI:10.1080/10629369908039165

出版商:Taylor & Francis Group    

年代:1999

数据来源: Taylor

摘要:

A general Quantitative Structure-Activity Relationship (QSAR) model onVibrio fischeri(Microtox™test) was derived using the autocorrelation method for describing the molecules and a neural network as statistical tool. From a training set of 1068 organic chemicals described by means of four different autocorrelation vectors, it was possible to obtain valuable models but presenting some large outliers. Addition of the time of exposure as variable allowed us to derive a more powerful model from 2795 toxicity results. The predictive power of this 36/26/1 neural network model was tested on an external testing set of 385 toxicity data and compared with the performances of linear models designed for polar narcotic amines and for weak acid respiratory uncouplers.

ISSN:1062-936X    

DOI:10.1080/10629369908039166

出版商:Taylor & Francis Group    

年代:1999

数据来源: Taylor

ISSN:1062-936X    

DOI:10.1080/10629369908039167

出版商:Taylor & Francis Group    

年代:1999

数据来源: Taylor

摘要:

This is a scanned image of the original Editorial Board page(s) for this issue.

ISSN:1062-936X    

DOI:10.1080/10629369908039161

出版商:Taylor & Francis Group    

年代:1999

数据来源: Taylor