Figure 5.

Correlations of experimental and calculated pIC50's in QSAR models for cathepsin K, generated on the training set (empty circles and solid line) and examined on the test set (filled cirles and dashed line) of varied CS's. a) W2 and 2D descriptors (generated with the eq. pIC50^calc = 10.882 − 0.54604 * Num H Acceptors + 0.44135 * W2 − 0.24293 * Num H Donors*W2; see Table S4 in Supporting Information); b) W2 only; c) 2D descriptors only. Equation of correlation for the training set is located at the upper left corner of the graph, and that of the test set is at the lower right corner.