Generative topographic mapping of binding pocket of β2 receptor and three‐way partial least squares modeling of inhibitory activities

The visualization and characterization of protein pockets is the starting point for many structure‐based drug design projects. The size and shape of protein pockets dictate 3D geometry of ligands that can strongly inhibit the following biological events. Thus, a minimal requirement for inhibition is that a molecule sterically binds the active site with some allowance for induced fit. Methods for direct display of active sites in a protein have become prevalent in recent years.

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