Abstract:
:New techniques and software have enabled ubiquitous use of structure-activity relationships (SARs) in the pharmaceutical industry and toxicological sciences. We review the status of SAR technology by using examples to underscore the advances as well as the unique technical challenges. Applying SAR involves two steps: Characterization of the chemicals under investigation, and application of chemometric approaches to explore data patterns or to establish the relationships between structure and activity. We describe generally but not exhaustively the SAR methodologies popular use in toxicology, including representation of chemical structure, and chemometric techniques where models are both unsupervised and supervised. The utility of SAR technology is most evident when supervised methods are used to predict toxicity of untested chemicals based only on chemical structure. Such models can predict on both an ordinal scale (e.g., active vs inactive) or a continuouis scale (e.g., median lethal dose [LD50] dose). The reader is also referred to a companion paper in this issue that discusses quantitative structure-activity relationship (QSAR) methods that have advanced markedly over the past decade.
journal_name
Environ Toxicol Chemjournal_title
Environmental toxicology and chemistryauthors
Tong W,Welsh WJ,Shi L,Fang H,Perkins Rdoi
10.1897/01-198subject
Has Abstractpub_date
2003-08-01 00:00:00pages
1680-95issue
8eissn
0730-7268issn
1552-8618journal_volume
22pub_type
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