Figure 4

Molecular descriptors and cell growing inhibition (GI ₅₀ ). (A) Plot comparing the GI₅₀, retrieved from the NCI-60 cell lines (Table 1) and the values calculated by multiple regression analysis (GI₅₀ (obs)). Equations used to calculate GI₅₀are shown in Table 5. The plot corresponds to the more active 'M-region' compounds. (B) Dendrograms showing a hierarchical clustering of all DNA-binding drugs, which takes into account all the descriptors, including logKeq and Lipinski's scores. (C) Principal component analysis of molecular descriptors plus logKeq and Lipinski's scores for all the DNA-binding drugs, shown in a rotated space; two-dimensional representation of loading values are shown (C), and the drugs represented according to their factor scores in principal component analysis (D).