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Jaime Pérez-Villanueva, José L. Medina-Franco, Oscar Méndez-Lucio, Jakyung Yoo, Olivia Soria-Arteche, Teresa Izquierdo, M. Concepción Lozada and Rafael Castillo CASE Plots for the Chemotype-Based Activity and Selectivity Analysis: A CASE Study of Cyclooxygenase Inhibitors Chemical Biology & Drug Design 80

Version of Record online: 10 SEP 2012 | DOI: 10.1111/cbdd.12019

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Chemotype Activity and Selectivity Enrichment (CASE) plots are presented in this work as a novel graphical representation of the chemical structure, activity and selectivity of a molecular database with activity against two biological endpoints. Compounds with selected chemotypes (most active and selective) were further characterized using Dual Activity Difference (DAD) maps. The application of both methodologies leads to a comprehensive SAR analysis comprising scaffolds and side chains for a set of cyclooxygenase inhibitors.

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