Quantitative Structure Activity Relationship Computation

Since the introduction of computer-aided study of quantitative structure—activity relationships (QSAR) to explain the functions of chemical compounds (63), many computer programs have been used for modeling. Instead of using processing conditions as independent variables, hydrophobic, steric, and electronic parameters were used in QSAR at the beginning.

In the case of food proteins, hydrophobicity and solubility were first used for QSAR computation (55) because of unavailability of data on structure and electronic parameters. This was one step ahead of the solubility-function relationship in the 1970s. Although the electronic parameter can be replaced by charge density, the steric parameter is still difficult to define for food proteins.

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