A pattern recognition study of acyclic ureide anticonvulsants

Khalil, Mohamed; Weaver, Donald F.

doi:10.1111/j.2042-7158.1990.tb05424.x

Cited by 6 publications

(4 citation statements)

References 15 publications

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“…Using the simple ET z descriptor as the only descriptor, it has been possible to devise a QSAR algorithm with which to predict the anticonvulsant activity of hydantoins (R 2 =0.95). In addition, to validating the ET z descriptor against this standard set of hydantoin anticonvulsants, we also obtained similar statistically significant results for standard sets of barbiturate and acyclic ureide anticonvulsants [19][20][21]. In our hands, the ET z descriptor works best for pharmacologically active molecules with molecular weight less than 450 g/mol.…”

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confidence: 77%

A simple electrotopological index for quantitative structure-activity relationship correlation of physical properties with biomolecular activities

Weaver

2013

J Math Chem

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Quantitative structure-activity relationship (QSAR) studies constitute a process by which the physicochemical properties of a set of chemical structures are quantitatively correlated with a measurable, such as the concentration of a substance required to give a certain therapeutic drug response. 2D-QSAR studies start with 10-20 analogues, ranging from biologically active to inactive; each analogue, regardless of bioactivity, is described by a series of descriptors. To further broaden the practical utility of these simple descriptors we have sought to identify hybrid indices which are trivial to calculate but which capture data from at least two categories of descriptors. An electrotopological descriptor, termed ET Z , which combines electronic information and molecular topology, has been devised and validated against a set of 25 anticonvulsant hydantoin molecules. This ET Z is based solely on atomic connectivity information obtained from the graph without explicit input from molecular geometry.Keywords Quantitative structure-activity relationship study · Descriptors · Topological index · Electrotopological index · Computer-aided drug design Quantitative structure-activity relationship (QSAR) studies constitute a process by which the physicochemical properties of a defined set of chemical structures are

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confidence: 77%

A simple electrotopological index for quantitative structure-activity relationship correlation of physical properties with biomolecular activities

Weaver

2013

J Math Chem

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“…The suggested approach is based on the combination of 4D/3D QSAR algorithms-BiS/MC (multiconformational) 1 [11][12][13][14] and ConGO (www.modelchem.ru) [14,15]. The first algorithm, BiS/MC, permits multiconformational study of biologically active compounds and selection of conformers responsible for the binding of a molecule with the receptor [e.g., [16][17][18] (Figs.…”

Section: Description Of the Paradigm Suggested For Pattern Recognitiomentioning

confidence: 99%

“…There are many alternative variations of these methods, such as neural network, discriminant analysis, cluster analysis, etc. [1,[3][4][5][6]. Most of the research results obtained by the specific methods describing various kinds of biological activity allow one to identify the molecular fragments most often found in drugs.…”

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confidence: 98%

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A new paradigm for pattern recognition of drugs

Потемкин

Grishina

2008

J Comput Aided Mol Des

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A new paradigm is suggested for pattern recognition of drugs. The approach is based on the combined application of the 4D/3D quantitative structure-activity relationship (QSAR) algorithms BiS and ConGO. The first algorithm, BiS/MC (multiconformational), is used for the search for the conformers interacting with a receptor. The second algorithm, ConGO, has been suggested for the detailed study of the selected conformers' electron density and for the search for the electron structure fragments that determine the pharmacophore and antipharmacophore parts of the compounds. In this work we suggest using a new AlteQ method for the evaluation of the molecular electron density. AlteQ describes the experimental electron density (determined by low-temperature highly accurate X-ray analysis) much better than a number of quantum approaches. Herein this is shown using a comparison of the computed electron density with the results of highly accurate X-ray analysis. In the present study the desirability function is used for the first time for the analysis of the effects of the electron structure in the process of pattern recognition of active and inactive compounds. The suggested method for pattern recognition has been used for the investigation of various sets of compounds such as DNA-antimetabolites, fXa inhibitors, 5-HT(1A), and alpha(1)-AR receptors inhibitors. The pharmacophore and antipharmacophore fragments have been found in the electron structures of the compounds. It has been shown that the pattern recognition cross-validation quality for the datasets is unity.

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Developments in anticonvulsants

Saxena

1995

Progress in Drug Research / Fortschritte Der Arzneimittelforschung / Progrès Des Recherches Pharmaceutiques

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A pattern recognition study of acyclic ureide anticonvulsants

Cited by 6 publications

References 15 publications

A simple electrotopological index for quantitative structure-activity relationship correlation of physical properties with biomolecular activities

A simple electrotopological index for quantitative structure-activity relationship correlation of physical properties with biomolecular activities

A new paradigm for pattern recognition of drugs

Developments in anticonvulsants

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