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

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

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Received: 20 March 2007 / Revised: 4 May 2007 / Accepted: 4 May 2007 / Published: 22 May 2007
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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.
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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