The emerging �template CoMFA� approach includes one or more template structures in aligning any target structure, by copying the coordinates of all matching atoms from template to the target structure and applying the topomer protocol to non-matching atoms within that target. Whole template CoMFA applies this template approach without fragmenting the target, yielding 3D-QSAR-familiar results from such template sources as crystallography or pharmacophore analysis. Applications will illustrate both template sources, and will also investigate whole template shape similarity as an indication of the reliability of a whole template CoMFA prediction.

Whole template CoMFA applies benefits of topomer alignments within the original CoMFA context

245th National Meeting (2013)

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