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Exploring Structure-Activity Data Using the Landscape Paradigm

Published: Friday, November 08, 2013
Last Updated: Friday, November 08, 2013
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Structure-activity relationships represent a core aspect of medicinal chemistry.

In this article we present an overview of the origin and applications of the activity landscape view of structure-actvitiy relationship data as conceived by Maggiora. Within this landscape, different regions exemplify different aspects of SAR trends - ranging from smoothly varying trends to discontinuous trends (also termed activity cliffs). We discuss the various definitions of landscapes and cliffs that have been proposed as well as different approaches to the numerical quantification of a landscape. We then highlight some of the landscape visualization approaches that have been developed, followed by a review of the various applications of activity landscapes and cliffs to topics in medicinal chemistry and SAR analysis.

The full Author Manuscript is available to access free of charge.

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