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
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.