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- Title
Quantitative Structure Activity Relationships (QSAR).
- Authors
Chabra, Sanya
- Abstract
QSAR (Quantitative Structure Activity Relationship) models are classification models used in the chemical and biological sciences and engineering. It is a mathematical relationship between a biological activity of a molecular system and its chemical characteristics. A QSAR has the form of mathematical model. Activity = f (physiochemical properties or structural properties)+error. The error includes model error (bias). Typically QSAR models derived from non-linear machine such as “Blackbox”. New concept of Matched Molecular Pair of Analysis (MMPS). which is coupled with QSAR model in order to identify activity cliffs. The important concept in quantitative structure activity relationship that allows one to estimate the uncertainity in the prediction of a particular molecule based on how similar it is to the compounds used to build the model. 2D QSAR model is powerful tool for explaining the relationship between chemical structure and experimental observation. 3D is an extension of classical QSAR which exploits the 3 dimensional properties of ligands to predict their biological activity. QSAR is a technique that tries to predict the activity, reactivity, and properties of an unknown set of molecules based on analysis of an equation connecting the structures of molecules to their respective measured activity and property. Hansch analysis is the investigation of quantitative relationship between the biological activity of a series of compounds and their global parameters. The Hansch equation is a key mathematical relationship and a conceptual guiding principle (QSAR) in the practice of modern medicinal chemistry. The Hansch equation leads to a parabolic relationship between drug activity and hydrophobicity. QSAR models have been used for risk management. QSAR are suggested by regulatory authorities in the European union. QSAR’S are suggested by REACH regulation i.e Registeration, Evaluation, Authorization, Restriction of chemicals. The QSAR equation used to predict biological activities of newer molecules before synthesis.
- Subjects
STRUCTURE-activity relationships; QSAR models; LIFE sciences; CHEMICAL systems; PHARMACEUTICAL chemistry
- Publication
International Journal of Pharmacy & Life Sciences, 2020, Vol 11, Issue 7, p37
- ISSN
0976-7126
- Publication type
Article