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Comparison of QSARs and Characterization of Structural Basis of Bioactivity Using Partial Order Theory and Formal Concept Analysis: A Case Study with Mutagenicity

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Fifteen quantitative structure-activity relationship (QSAR) models developed by various authors for the prediction of mutagenicity of aromatic and heteroaromatic amines were analyzed and thirteen of them, based on 95 amines, were compared using their respective statistics and order theory (Hasse Diagram Technique, HDT) to obtain an ordering of QSAR models. The technique of Formal Concept Analysis (FCA) was applied to the set of 95 amines to extract concepts and, in general, knowledge about the relationship between structural attributes and mutagenicity. HDT may be useful as a general tool for the comparison of different classes of QSAR models. FCA turns out to be a novel mathematical technique for seeking for relationships between molecular structure and activity.

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Keywords: Hasse diagram technique (HDT); Mutagenicity; QSAR models; aromatic amines; formal concept analysis (FCA); heteroaromatic amines; molecular descriptors; neural networks; quantitative structure-activity relationship (QSAR); structure-activity relationship (SAR)

Document Type: Research Article

Publication date: June 1, 2011

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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