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• W2529891846 abstract "Scientists have long been fascinated with the associations between form and function and the presumption that one begets the other. The utility of this paradigm in the context of drug discovery and development is that it provides a rationale for guiding the design of new chemical entities having the desired functional properties. The basis for this is deduced structure-activity relationships (SAR), the relationship between physicochemical properties or structural features of a series of molecules and those molecules' biological activities. Concepts related to SAR are explained by way of increasingly complex examples with attention being paid to the theoretical basis, assumptions and limitations of qualitative SAR. An overview of categories of quantitative SAR (QSAR) follows that focuses on the theoretical underpinnings, assumptions, and inherent limitations of each type of methodology including those that are linear, non-linear, nonparameteric, and dynamic in nature. This discussion involves the types of descriptors used to quantify closely related molecules (congeners) and more distantly related structures (non-congeners) in terms of physiochemical and topological features either as localized subportions of structures or more global (3-D) molecular contours. Generalized guidelines and practical considerations are offered throughout which are designed to aid the reader in gauging context specific utility, determining the ease of application, and tempering expectations for the different approaches." @default.
• W2529891846 created "2016-10-21" @default.
• W2529891846 creator A5076963133 @default.
• W2529891846 date "2015-01-01" @default.
• W2529891846 modified "2023-10-16" @default.
• W2529891846 title "Structure-Activity Relationships: Theory, Uses and Limitations☆" @default.
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• W2529891846 doi "https://doi.org/10.1016/b978-0-12-801238-3.05329-0" @default.
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