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Int. J. Mol. Sci. 2007, 8(5), 363-391; doi:10.3390/i8050363

Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology

Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
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Received: 20 March 2007 / Revised: 4 May 2007 / Accepted: 4 May 2007 / Published: 22 May 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

A novel quantitative structure-activity (property) relationship model, namelySpectral-SAR, is presented in an exclusive algebraic way replacing the old-fashionedmulti-regression one. The actual S-SAR method interprets structural descriptors as vectorsin a generic data space that is further mapped into a full orthogonal space by means of theGram-Schmidt algorithm. Then, by coordinated transformation between the data andorthogonal spaces, the S-SAR equation is given under simple determinant form for anychemical-biological interactions under study. While proving to give the same analyticalequation and correlation results with standard multivariate statistics, the actual S-SARframe allows the introduction of the spectral norm as a valid substitute for the correlationfactor, while also having the advantage to design the various related SAR models throughthe introduced “minimal spectral path” rule. An application is given performing a completeS-SAR analysis upon the Tetrahymena pyriformis ciliate species employing its reportedeco-toxicity activities among relevant classes of xenobiotics. By representing the spectralnorm of the endpoint models against the concerned structural coordinates, the obtainedS-SAR endpoints hierarchy scheme opens the perspective to further design the eco-toxicological test batteries with organisms from different species. View Full-Text
Keywords: Multivariate correlations; Gram-Schmidt algorithm; Xenobiotics; Tetrahymena pyriformis Multivariate correlations; Gram-Schmidt algorithm; Xenobiotics; Tetrahymena pyriformis
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Putz, M.V.; Lacrămă, A.-M. Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology. Int. J. Mol. Sci. 2007, 8, 363-391.

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