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We collect the top N decoys from D as ordered by the docking method.
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In this review article, we highlight developments in high-resolution docking made during the last decade, specifically regarding global optimization methods employed by the docking methods.
Complexes generated by the docking methods used in this work always have this property.
The performance of the docking method was evaluated by redocking the crystal ligands into the assigned active site of the respective enzymes to determine the root mean square deviation (RMSD) values.
The most consuming task of the docking workflow is the docking method itself and IMGDock as serial application can be parallelized by splitting the data in meaningful chunks.
It is as powerful as the docking method, and is always more efficient than docking methods.
Thus, a docking process does not only consist of the docking method itself but implies a whole workflow.
The reliability of docking results strongly depends on the quality of the docking methods.
In contrast to the surface docking method the solvent is integrated into the crystalline lattice during modelling procedure.
Reverse docking approach, the opposite of the direct docking method firstly proposed by Chen et al. [ 11], could identify probable binding proteins for a specific small molecule.
However, the flexible docking method is also seriously limited by the accuracy of the score function it used, so the ratio of excellent docking cannot be increased.
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