Relation to Drug Design

Following the similar structure - similar property principle", high-ranked structures in a similarity search are likely to have similar physicochemical and biological properties to those of the target structure. Accordingly, similarity searches play a pivotal role in database searches related to drug design. Some frequently used distance and similarity measures are illustrated in Section 8.2.1. 

Since the summation in Eq. (12) may be on any subset of atoms, it can be fine-tuned to best suit the problem at hand. The summation may be over the whole molecule, but it is very common to calculate conformational distances based only on non-hydrogen heavy atoms or, in the case of proteins, even based on only the backbone Ca atoms. Alternatively, in a study related to drug design one may consider, for example, focusing only on atoms that make up the pharmacophore region or that are otherwise known to be functionally important. 

Actually, chemoinformatics is not only related to drug design, but embraces under a unique umbrella all the classical chemical disciplines such as organic chemistry, analytical chemistry, physical chemistry, theoretical chemistry, medicinal chemistry, environmental chemistry, chemometrics, and so on, and more recent fields such as web-chemistry, chemical database managements, and library searching. 

Theoretical Consideration of In-Solution Tautomeric Equilibria in Relation to Drug Design... 

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