section_QSAR_ADMET_Modeling_Quantitative__.tex

\section{QSAR/ADMET Modeling}
  
Quantitative Structure-Activity Relationship (QSAR) approaches find relationships between the chemical structures of a series of compounds (or structural-related properties) and a biological activity \cite{1995}, including ADMET properties (absorption, distribution, metabolism, excretion, and toxicity).  QSAR methods calculate relevant molecular descriptors, build informative models using these descriptors and then apply the models.  Models and datasets may also be visualized to aid in model development and understanding of compound libraries.  Note that most of the cheminformatics toolkits shown in Table~\ref{chemtool} also are capable of generating descriptors (and are often used as libraries by QSAR modeling software).