R-group Template CoMFA Combines Benefits of “Ad Hoc” and Topomer Alignments Using 3D-QSAR for Lead Optimization

Template CoMFA methodologies extend topomer CoMFA by allowing user-designated templates, for example the experimental receptor-bound conformation of a prototypical ligand, to help determine the alignment of training and test set structures for 3D-QSAR. The algorithms that generate its new structural modality, template-constrained topomers, are described.

Author(s): Richard Cramer

Year: July 1, 2012

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