The relationship between the main programs in the dock suite is depicted in Figure 1. These routines will be described below.
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Main programs in DOCK suite
The program sphgen identifies the active site, and other sites of interest, and generates the sphere centers that fill the site. It has been described in the original paper . The program grid generates the scoring grids . Within the DOCK suite of programs, the program DOCK matches spheres (generated by sphgen) with ligand atoms and uses scoring grids (from grid to evaluate ligand orientations . Program DOCK also minimizes energy based scores.
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