EXPLORATORY ANALYSIS OF CHEMICAL-STRUCTURE, BACTERIAL MUTAGENICITY AND RODENT TUMORIGENICITY

Citation
Ss. Young et al., EXPLORATORY ANALYSIS OF CHEMICAL-STRUCTURE, BACTERIAL MUTAGENICITY AND RODENT TUMORIGENICITY, Chemometrics and intelligent laboratory systems, 37(1), 1997, pp. 115-124
Citations number
31
Categorie Soggetti
Computer Application, Chemistry & Engineering","Instument & Instrumentation","Chemistry Analytical","Computer Science Artificial Intelligence","Robotics & Automatic Control
ISSN journal
01697439
Volume
37
Issue
1
Year of publication
1997
Pages
115 - 124
Database
ISI
SICI code
0169-7439(1997)37:1<115:EAOCBM>2.0.ZU;2-H
Abstract
There are a great number of chemical compounds in use by humans and th ere are very limited resources for testing those compounds for potenti al toxicity. We conduct an exploratory analysis of molecular features to determine if molecular features can be related to bacterial mutagen icity and rodent tumorigenicity. We use numerical molecular topology a nd the presence of cited toxic functional groups as molecular descript ors. Near neighbor searching is used to find similar compounds to high light that similar compounds can differ in toxicity. Principal compone nts analysis and linear regression are used in an exploratory analysis , A large data set is divided at random into two groups and the reprod ucibility of regression results between the two data sets is examined. We determine that many simple 'structural alert' rules of prediction of toxic effects are overly simplistic and that regression analysis is poorly reproducible; we conclude that prediction of gross toxicology from simple structural and regression rules is questionable.