QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR): AN OVERVIEW

Quantitative structure-activity relationship (QSAR) (sometimes QSPR: quantitative structure-property relationship) is the process by which chemical structure is quantitatively correlated with a well defined process, such as biological activity or chemical reactivity. The present review deals with the aspect of QSAR and their benefits and application in medicinal and synthetic chemistry.

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Drug design is an iterative process which begins with a compound that displays an interesting biological profile and ends with optimizing both the activity profile for the molecule and its chemical synthesis. The process is initiated when the chemist conceives a hypothesis which relates the chemical features of the molecule (or series of molecules) to the biological activity. Without a detailed understanding of the biochemical process(es) responsible for activity, the hypothesis generally is refined by examining structural similarities and differences for active and inactive molecules. Compounds are selected for synthesis which maximize the presence of functional groups or features believed to be responsible for activity. A Quantitative Structure Activity Relationship (QSAR) can then be utilized to help guide chemical synthesis. This chapter develops the concepts used to derive a QSAR and reviews the application of these techniques to medicinal research.

Quantitative structure-activity relationship (QSAR) (sometimes QSPR: quantitative structure-property relationship) is the process by which chemical structure is quantitatively correlated with a well defined process, such as biological activity or chemical reactivity. Biological activity can be expressed quantitatively as in the concentration of a substance required to give a certain biological response. Additionally, when physicochemical properties or structures are expressed by numbers, one can form a mathematical relationship, or quantitative structure-activity relationship, between the two. The mathematical expression can then be used to predict the biological response of other chemical structures. QSAR's most general mathematical form is:
Activity = f (physiochemical properties and/or structural properties)

Quantitative structure-activity relationships (QSAR) represent an attempt to correlate structural or property descriptors of compounds with activities. These physicochemical descriptors, which include parameters to account for hydrophobicity, topology, electronic properties, and steric effects, are determined empirically or, more recently, by computational methods. Activities used in QSAR include chemical measurements and biological assays. QSAR currently are being applied in many disciplines, with many pertaining to drug design and environmental risk assessment.

The whole 15 pages article is available for download at Downloads section of Faramavita.Net

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