Docking Approaches
Two approaches are particularly popular within the molecular docking community. One approach uses a matching technique that describes the protein and the ligand as complementary surfaces. The second approach simulates the actual docking process in which the ligand-protein pairwise interaction energies are calculated. Both approaches have significant advantages as well as some limitations. These are outlined below.
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“I should say that the most prominent scientific men of our country, and perhaps of this age, are either serving the arts and not pure science, or are performing faithful but quite subordinate labors in particular departments. They make no steady and systematic approaches to the central fact.... There is wanting constant and accurate observation with enough of theory to direct and discipline it. But, above all, there is wanting genius.”
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