The global search

The movable molecule is rotated to sample all possible rotations in as fair a way as possible. In order to describe the orientation of a three-dimensional object in a three-dimensional space, three rotational angles are required. Therefore, in order to orient a molecule it is necessary to perform three rotations (see Figure 8.4). For FTDOCK2 the rotations were in order; around the z-axis (z twist), around the y axis (theta), and around the z axis again (phi). Since only integer values are used to describe the rotations, this limits

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