Figure 18. SOM projection of a chemical space filled with 4,998 drugs and 4,282 nondrugs.

Figure 18

SOM projection of a chemical space filled with 4,998 drugs and 4,282 nondrugs. The frequencies of 120 Ghose & Crippen fragments were used to encode each molecule. Each square represents a cluster of molecules (Voronoi region). Note that the (10 × 10) map forms a torus. Data sets courtesy of J. Sadowski.

a) the ratio of drugs and nondrugs clustered is shown by grey scale shading (white: pure nondrug cluster, black: pure drug cluster).

b) binary classification of the distribution shown in (a). The Matthews correlation coefficient for this classification is cc = 0.48.

From: Analysis of Chemical Space

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