Superimposing the 27 crystal protein/inhibitor complexes of β-secretase to calculate the binding affinities by the linear interaction energy method.
Bioorganic & Medicinal Chemistry Letters（2010）
Abstract
An improved linear interaction energy (LIE) model has been developed to calculate the binding free energies of β-secretase (BACE-1), a diverse set of 27 co-crystallized ligands were put into the binding pocket by superimposing the 27 crystal BACE-1/inhibitor complexes.
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Key words
BACE-1,LIE,Superimposing,Free binding energy
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