GyoungJin Ahn

NCSU, Biomath

Compound Selection in Toxicology Studies

For the specific experiments of toxicological or any other studies
related to chemical compounds such as the first step of drug discovery,
we need to deal with lots of chemical compounds in one specific
experiment. In some cases, we might need to do an experiment for
chemicals and find the relationship between experimental results between
well known descriptors of chemicals. In other cases, we might
investigate well known descriptors of chemicals. In both cases, we might
need to reduce the total number of chemical compounds which are
necessary for the experiment or investigation, because of experimental
cost (money and time). For this purpose, we need the subset of chemical
compounds which can well represent whole set of chemical compounds with
well know descriptors (properties) as well as reduce the number of
compounds.  In this presentation, possible methods are presented: using
PCA(principal component analysis) as well as using simple statistical
properties of compounds. Other methods used in other fields will be
presented.