Using CAD to design receptor targeting of potent drugs

The computer simulation for receptor targetting of a potent drug is described. This method is carried out by using molecular dynamics calculation and animated computer graphics. A ligand is targetted in the active site of an enzyme by the superimposition, based upon previously reported X-ray structures. By using the topology and the coordinate files, simulation can be performed and animated pictures can be drawn on a display. For example, a peptide, glycyl-glycyl-glycine was targetted in the active site of porcine pancreatic elastase. The energies of the complex molecule were minimized.

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