SAS maps provide a simple and compact two-dimensional graphical portrayal of the activity differences and similarities of compound pairs.  Different regions of these maps correspond to different pairwise features, namely, activity cliffs, similarity cliffs, and �smooth� SAR.  Although this provides a useful representation of SARs it suffers from the fact that all of the data is pairwise.  A new method is described for generating SAS maps with respect to specific reference compounds yielding unique maps that are�conditioned on� the reference compounds used in their construction.  This approach provides a more compound-centric view that facilitates the analysis of SAR properties.  An analysis is also presented that describes a means for assessing the statistical properties of the specific features in each conditional SAS map.

Conditional structure-activity-similarity (SAS) maps

248th National Meeting (2014)

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