Although the likelihood that multiple valid QSAR models exist for most training sets is generally acknowledged, there are few examples.  Template CoMFA newly offers a productive means of exploring such a probable diversity, conveniently performed by varying the template and informatively presented by the familiar contour displays of 3D-QSAR. These concepts will be exemplified by applying template CoMFA to various hERG and CYP training sets.

Diverse valid 3D-QSAR models of off-target effects from template CoMFA

244th National Meeting (2012)

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