Integration of Ligand-and Structure-based Design Concepts

Integration of Ligand- and Structure-based Design Concepts 

The conceptually similar COMBINE approach was developed by Wade et al. [85] on the basis of the analysis of force-field energy contributions per amino acid to describe interaction differences to a congeneric set of ligands. The resulting predictive regression equations were also reported for applications in structure-based design projects [86-88]. 

Structure-based design is focused on understanding protein-ligand interactions but does not always lead to predictive models for ligand series. In contrast, 3-D-QSAR with 

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