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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“Bloody men are like bloody buses
You wait for about a year
And as soon as one approaches your stop
Two or three others appear.”
—Wendy Cope (b. 1945)