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

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Author(s): Mihai V. Putz | Ana-Maria Lacrămă

Journal: International Journal of Molecular Sciences
ISSN 1422-0067

Volume: 8;
Issue: 5;
Start page: 363;
Date: 2007;
Original page

Keywords: Multivariate correlations | Gram-Schmidt algorithm | Xenobiotics | Tetrahymena pyriformis

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.
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Tango Jona
Tangokurs Rapperswil-Jona