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Exploring structure–activity data using the landscape paradigm
Author(s) -
Guha Rajarshi
Publication year - 2012
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1087
Subject(s) - data science , geography , computer science
In this article, we present an overview of the origin and applications of the activity landscape view of structure–activity relationship (SAR) data as conceived by Shanmugasundaram and 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. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Computer and Information Science > Chemoinformatics