title: Mutagenicity, carcinogenicity, and other end points.
abstract: 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.
authors.affiliation: Environment and Health Department, Istitituto Superiore di Sanita', Rome, Italy. romualdo.benigni@iss.it
authors.forename: Romualdo
authors.initials: R
authors.lastname: Benigni
authors.forename: Chiara Laura
authors.initials: CL
authors.lastname: Battistelli
authors.forename: Cecilia
authors.initials: C
authors.lastname: Bossa
authors.forename: Mauro
authors.initials: M
authors.lastname: Colafranceschi
authors.forename: Olga
authors.initials: O
authors.lastname: Tcheremenskaia
mesh_terms: D000818:Animals; D002273:Carcinogens / Q000633:toxicity*; D023381:Endpoint Determination / Q000379:methods*; D006801:Humans; D009153:Mutagens / Q000633:toxicity*; D013329:Structure-Activity Relationship; D018675:Toxicity Tests
chemical_list: D002273:Carcinogens; D009153:Mutagens