Antitarget activity models

The simplest methodology is two-dimensional (2D) quantitative structure-activity relationships (QSAR), in which calculated descriptors of molecules are related to an end point of interest via a mathematical relationship to estimate a numerical or categorical value for that end point. The mathematical relationship is fitted to a training set of compounds for which data for the end point has been measured experimentally. New molecules can then be described with the descriptors used in the model and their end point values predicted. 2D QSAR methods can be used to predict the interaction of compoimds with protein targets or antitargets and are widely used for prediction of physicochemical and ADME properties, such as hpophilicity, solubility, hiunan intestinal absorption, and blood-brain barrier penetration [18]. An excellent review of the strategies and pitfalls of 2D QSAR has been published by Lewis and Wood [19]. 

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