Quantitative structure-activity relationship

The term quantitative structure-activity relationship comes from the English Q uantitative S tructure- A ctivity R elationship (QSAR) from. It describes the creation of a quantitative relationship between a pharmacological, chemical, biological, physical (e.g. boiling point ) effect of a molecule with its chemical structure. Sometimes one finds in the literature the term QSPR, the acronym for Q uantitative S tructure P roperty R elationship , here we limit ourselves the relationship between the physical and chemical properties of a molecule and its structure display. These principles are widely used, particularly in the area of drug development and chemoinformatics .

The first work in this area was probably carried out in 1842 by Hermann Kopp , who established a linear relationship between the boiling points of alkanes and their chain length ( ° C). Corwin Hansch in the USA was a pioneer in this field in biochemistry . ${\displaystyle \Delta t=18}$

See also

• Group contribution methods
• Topological descriptor

literature

• D. Bonchev, DH Rouvray: Chemical Graph Theory: Introduction and Fundamentals . Gordon and Breach Science Publishers, 1990, ISBN 0-85626-454-7 .

Web links

• Molecular Property Explorer
• OECD Quantitative Structure-Activity Relationships (Q) SARs Project

Individual evidence

1. ^ D. Bonchev, DH Rouvray: Chemical Graph Theory: Introduction and Fundamentals . Gordon and Breach Science Publishers, 1990, ISBN 0-85626-454-7 .