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Updated: Jul 23, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction
Published on: November 3, 2011
Aspartic protease inhibitors designed from computer-generated templates bind as predicted
A S Ripka1, K A Satyshur, R S Bohacek
1School of Pharmacy, University of Wisconsin-Madison, 777 Highland Avenue, Madison, Wisconsin 53705, USA.
Abstract:
[reaction: see text] Novel tripeptide-derived peptidomimetics 1, 7ab, and 8ab, inspired by templates generated by the structure-generating program GrowMol, were synthesized, shown to inhibit Rhizopus chinensis pepsin, and found by X-ray crystallography to bind to the enzyme in the GrowMol-predicted mode. Repetitive evaluation of the computer-generated templates for synthetic feasibility and optimal enzyme interactions led to the designed compounds.
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