QSAR methods in medicinal chemistry use statistical methods to correlate the variation in molecular properties with the variation in biological activities. The purpose of establishing a QSAR model is to be able to predict activities of new compounds quantitatively. Traditional QSAR methods in general do not explicitly take 3D structures into account, but use substituent parameters to describe the variations in molecular structures/properties. In contrast, 3D-QSAR methods explicitly use 3D molecular structures and use molecular interaction fields to describe the variation of the properties of the molecules.
Several alternative approaches to 3D-QSAR have been developed. In this chapter, we illustrate the 3D-QSAR methodology by the GRID/GOLPE approach.
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