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Large-scale SAR analysis

Jürgen Bajorath

Drug Discovery Today. Technologies

|September 21, 2013

Abstract:

The analysis of structure–activity relationships (SARs) is a central task in medicinal chemistry. Traditionally, SAR exploration has concentrated on individual compound series. This conventional approach is complemented by large-scale SAR analysis, which puts strong emphasis on data mining and SAR visualization. This contribution reviews recent concepts for large-scale SAR analysis including numerical functions to characterize global and local SAR information content of compound data sets, alternative activity landscape representations and data mining strategies.

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