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7.1.3.2 Diversity of Drug Molecules

The animal example shows that the degree of similarity of arbitrary objects depends very much on the observed properties.This trivial rule is also valid for the more complicated problem of chemical structures. Indeed, the choice of appropriate structure properties is the essential problem involved in describing diversity, since the competence of the properties is not as obvious as in the simple animal example above.

Fig. 2 shows a set of molecular structures. Which of these molecules are similar? Which subsets are diverse? Table 3 shows possibilities for more detailed examinations. Also in this example the answer depends heavily on the properties observed. In analogy to the animal example, there is no general answer to the "diversity question" in connection with molecules.

Table 3. Diversity examination of the molecules of Fig. 2.

Property

Diversity

Structure

?

Structure formula

Some similarity between upper row

Physico-chemical properties

Similar pK^-value (acids), more variation of lipophilicity

Synthetic accessibility

Very different!

Pharmacological properties

All compounds are anti-inflammatory drugs (low diversity)

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