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PubMed · 3840739

Predicting toxicity through a computer automated structure evaluation program.

G Klopman
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Abstract

The computer automated structure evaluation program (CASE) has been extended to perform automatic quantitative structure-activity relationships (QSAR). Applications include the carcinogenicity of polycyclic aromatic hydrocarbons and of N-nitrosamines. Agreement with experiment is satisfactory.

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ComputersNitrosaminesPolycyclic CompoundsSoftwareStructure-Activity RelationshipToxicologyJournal ArticleResearch Support, U.S. Gov't, Non-P.H.S.

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G Klopman. 1985. Predicting toxicity through a computer automated structure evaluation program.. https://doi.org/10.1289/ehp.8561269

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