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

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

John C. Dearden (School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK)
DOI: 10.4018/IJQSPR.2016010101
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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.
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Early Approaches

It is significant that for centuries there has been recognition that quantitation is an essential part of science. Leonardo da Vinci (1452-1519) commented that “there is no certainty in sciences where one of the mathematical sciences cannot be applied” (da Vinci). According to Galileo (1564-1642) “to study a given phenomenon, it was necessary to measure quantities, identify regularities, and obtain relationships representing mathematical descriptions as simply as possible” (Ponte, 1992). Gay-Lussac (1778-1850) optimistically said that “we are perhaps not far from the epoch when we will be able to submit to calculation the majority of chemical phenomena” (Gay-Lussac, 1809). Charles Babbage (1791-1871), the father of computing, could almost be thought to have had QSAR in mind when he stated that “all of chemistry…would become a branch of mathematical analysis which, like astronomy, taking its constants from observation, would enable us to predict the character of any new compound” (Babbage, 1837). A dissenting voice was that of Auguste Comte (1798-1857), who wrote that “every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit of chemistry. If mathematical analysis should ever hold a prominent place in chemistry – an aberration which is happily almost impossible – it would occasion a rapid and widespread degeneration of that science” (Liang, Kvalheim, & Manne, 1993).

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