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.
R-group Template CoMFA Combines Benefits of “Ad Hoc” and Topomer Alignments Using 3D-QSAR for Lead Optimization
July 1, 2012
Author(s): Richard Cramer
Year: July 1, 2012
Recommended for you