Quantitative structure-activity relationship similarity principle

Quantitative structure-activity relationships are primarily used for drug design. The underlying principle is that the shape and noncovalent interactions are the main contributors to the selectivity of the binding of substrates to an active center. Therefore, it must be possible to correlate structural properties of substrates with their activity. The assumptions on which QSAR methods are generally based are that all substrates bind to the same site, that structurally related compounds bind with a similar orientation and that dynamic effects can be ignored. 

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