Search results for: Nonisomorphic%20dissimilarity

3 New Graph Similarity Measurements based on Isomorphic and Nonisomorphic Data Fusion and their Use in the Prediction of the Pharmacological Behavior of Drugs

Authors: Irene Luque Ruiz, Manuel Urbano Cuadrado, Miguel Ángel Gómez-Nieto

Abstract:

New graph similarity methods have been proposed in this work with the aim to refining the chemical information extracted from molecules matching. For this purpose, data fusion of the isomorphic and nonisomorphic subgraphs into a new similarity measure, the Approximate Similarity, was carried out by several approaches. The application of the proposed method to the development of quantitative structure-activity relationships (QSAR) has provided reliable tools for predicting several pharmacological parameters: binding of steroids to the globulin-corticosteroid receptor, the activity of benzodiazepine receptor compounds, and the blood brain barrier permeability. Acceptable results were obtained for the models presented here.

Keywords: Graph similarity, Nonisomorphic dissimilarity, Approximate similarity, Drug activity prediction.

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2 On the Multiplicity of Discriminants of Relative Quadratic Extensions of Quintic Fields

Authors: Schehrazad Selmane

Abstract:

According to Hermite there exists only a finite number of number fields having a given degree, and a given value of the discriminant, nevertheless this number is not known generally. The determination of a maximum number of number fields of degree 10 having a given discriminant that contain a subfield of degree 5 having a fixed class number, narrow class number and Galois group is the purpose of this work. The constructed lists of the first coincidences of 52 (resp. 50, 40, 48, 22, 6) nonisomorphic number fields with same discriminant of degree 10 of signature (6,2) (resp. (4,3), (8,1), (2,4), (0,5), (10,0)) containing a quintic field. For each field in the lists, we indicate its discriminant, the discriminant of its subfield, a relative polynomial generating the field over its quintic field and its relative discriminant, the corresponding polynomial over Q and its Galois closure are presented with concluding remarks.

Keywords: Discriminant, nonisomorphic fields, quintic fields, relative quadratic extensions.

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1 Combining Similarity and Dissimilarity Measurements for the Development of QSAR Models Applied to the Prediction of Antiobesity Activity of Drugs

Authors: Irene Luque Ruiz, Manuel Urbano Cuadrado, Miguel Ángel Gómez-Nieto

Abstract:

In this paper we study different similarity based approaches for the development of QSAR model devoted to the prediction of activity of antiobesity drugs. Classical similarity approaches are compared regarding to dissimilarity models based on the consideration of the calculation of Euclidean distances between the nonisomorphic fragments extracted in the matching process. Combining the classical similarity and dissimilarity approaches into a new similarity measure, the Approximate Similarity was also studied, and better results were obtained. The application of the proposed method to the development of quantitative structure-activity relationships (QSAR) has provided reliable tools for predicting of inhibitory activity of drugs. Acceptable results were obtained for the models presented here.

Keywords: Graph similarity, Nonisomorphic dissimilarity, Approximate similarity, Drugs activity prediction.

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