BioPrint biological fingerprints

BioPrint ] database, plC50]. Biological assays are ofthe activities of the same set ofcompounds for on the x-axis, and compounds on the y-axis each target. The activities are shown in the form (i.e. a row contains the biological fingerprint of a of a heat map, with red most active and blue-compound as heat map). Hierarchical clustering green inactive. Compounds tend to cluster into has been performed on both axes compounds therapeutic area and this is marked on the left. 

To demonstrate this, Figure 2.8 shows the comparison of similarity for Daylight structural and biological fingerprints created from a panel of 154 assays from the BioPrint database (measured by pairwise Tanimoto distance for 347 drugs with MW 200-600 60031 points) [6]. Figure 2.8a shows the overall scatter plot of the... 

As illustrated in the next section, the use of biological fingerprints, such as from a BioPrint profile, provides a way to characterize, differentiate and cluster compounds that is more relevant in terms ofthe biological activity of the compounds. The data also show that different in silico descriptors based on the chemical structure can produce quite different results. Thus, the selection of the in silico descriptor to be used, which can range from structural fragments (e.g. MACCS keys), through structural motifs (Daylight keys) to pharmacophore/shape keys (based on both the 2D structure via connectivity and from actual 3D conformations), is very important and some form of validation for the problem at hand should be performed. 

Figure 2.10 Clustering of hit/lead compounds based on biological fingerprints along with a clinical reference compound Duloxetine in the context of the BioPrint data set. The rows show the partial heat map of activity for a compound (assays on the x-axis). Activity is color coded from red (very active) to blue-green (inactive).

Figure 8.5 BioPrint cluster analysis of 2000 compounds and drugs across 70 pharmacological assays (pICsos). Biological assays are on the x-axis, clustered by similarity, and compounds on they-axis, clustered by their fingerprint of biological activity. Red indicates most active and blue indicates inactive (Reprinted with permission from, Hopkins, et al. Can we rationally design promiscuous drugs Curr. Opin. Struct. Biol., 16, 127-136, copyright 2006, Elsevier.)...

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