Figure 2

Distribution of 2-D and 3-D cluster sizes in terms of the number of “compounds” per cluster. Panels a, b and c are for assay-, protein-, and pathway-centric clusters, respectively. The proportion of small clusters (e.g., with two or three compounds) are much greater for 3-D clusters than for 2-D clusters. This may be related to the use of multiple conformers per compound for 3-D clustering.