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San Fedele Superiore, Italy

Benigni R.,Istitituto Superiore di Sanita | Battistelli C.L.,Istitituto Superiore di Sanita | Bossa C.,Istitituto Superiore di Sanita | Colafranceschi M.,Istitituto Superiore di Sanita | Tcheremenskaia O.,Istitituto Superiore di Sanita
Methods in Molecular Biology | Year: 2013

Aiming at understanding the structural and physical chemical basis of the biological activity of chemicals, the science of structure-activity relationships has seen dramatic progress in the last decades. Coarse-grain, qualitative approaches (e.g., the structural alerts), and fine-tuned quantitative structure-activity relationship models have been developed and used to predict the toxicological properties of untested chemicals. More recently, a number of approaches and concepts have been developed as support to, and corollary of, the structure-activity methods. These approaches (e.g., chemical relational databases, expert systems, software tools for manipulating the chemical information) have dramatically expanded the reach of the structure-activity work; at present, they are powerful and inescapable tools for computer chemists, toxicologists, and regulators. This chapter, after a general overview of traditional and well-known approaches, gives a detailed presentation of the latter more recent support tools freely available in the public domain. © 2013 Springer Science+Business Media, LLC. Source

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