Biomedical Engineering Reference
In-Depth Information
(a)
(b)
(c)
10
5
0
-5
-10
(d)
(e)
(f)
10
5
0
-5
-10
-5
0
5
10
15
-5
0
5 0 5
5 0 5 0 5
PCA 1
FIGURE 10.1
Application of principal components analysis (PCA) to generate a visual representation
of the chemical space. The figure shows an ADME space representation of combinatorial libraries (green
circles), approved drugs (red squares), diverse compounds from the National Cancer Institute (NCI) database
(yellow triangles), commercial vendor compounds (blue diamonds), natural products from ZINC (black
dots), and natural products from TCM (magenta dots). For better visualization, panels (a) to (f) show in the
same graph one, two, or three libraries in color and the remaining libraries in gray for reference. In all panels,
compounds are shown in the same coordinates. The first two principal components account for 74.8% of the
variance. (
See insert for color representation of the figure
.)
