The History and Development of Quantitative Structure-Activity Relationships (QSARs)

Abstract

It is widely accepted that modern QSAR began in the early 1960s. However, as long ago as 1816 scientists were making predictions about physical and chemical properties. The first investigations into the correlation of biological activities with physicochemical properties such as molecular weight and aqueous solubility began in 1841, almost 60 years before the important work of Overton and Meyer linking aquatic toxicity to lipid-water partitioning. Throughout the 20th century QSAR progressed, though there were many lean years. In 1962 came the seminal work of Corwin Hansch and co-workers, which stimulated a huge interest in the prediction of biological activities. Initially that interest lay largely within medicinal chemistry and drug design, but in the 1970s and 1980s, with increasing ecotoxicological concerns, QSAR modelling of environmental toxicities began to grow, especially once regulatory authorities became involved. Since then QSAR has continued to expand, with over 1400 publications annually from 2011 onwards.