| 摘要 |
A method for generating multiple mimics of an active site of a molecule, such as a protein, using computer modeling of the active site. A putative active site is identified, and the amino acids, or residues, purportedly responsible for the biological activity in question are located. These are represented as virtual residues in a model of the active site. The method generates many different possible representations of the active site of the selected protein, presenting the user with a choice of premodeled molecules for synthesis and testing as a substitute for the protein.
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