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Tetko, I.V. ; Yan, A.* ; Gasteiger, J.*

Prediction of physicochemical properties of compounds.

In: Applied Chemoinformatics: Achievements and Future Opportunities. 2018. 53-81

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The knowledge of physical and chemical properties of a compound is required for understanding and modeling the action of a compound in drug discovery, environmental chemistry, and other chemical industries. This chapter first provides an overview of typical methods for the prediction of physicochemical properties and gives a more detailed analysis of several physicochemical properties important for drug discovery and chemical industry in general. It then exemplifies the modeling of several properties, that is, octanol/water partition and distribution coefficients, water solubility, melting point (MP), pK_a value, and thermochemical properties. Many physicochemical properties of compounds are strongly interconnected. The relationships between physicochemical properties can be derived based on a theoretical analysis or/and found empirically. The chapter helps the readers to derive quantitative relationships between a property and a structure, and also it summarizes the limitations of different modeling techniques.

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