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Chemistry LibreTexts

5.1: Quantitative Structure-Property Relationships

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  • Molecular similarity (also called chemical similarity or chemical structure similarity) is a fundamental concept in cheminformatics, playing an important role in computational methods for predicting properties of chemical compounds as well as designing chemicals with desired properties.  The underlying assumption in these computational methods is that structurally similar molecules are likely to have similar biological and physicochemical properties (commonly called the similarity principle). Molecular similarity is a straightforward and easy-to-understand concept, but there is no absolute, mathematical definition of molecular similarity that everyone agrees on.  As a result, there are a virtually infinite number of molecular similarity methods, which quantify molecular similarity.