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The network and the datasets are available on a web server at http//protein.org.cn/densecpd.html. The results of this study may benefit the further development of computational protein design methods.Reversible and irreversible covalent ligands are advanced cysteine protease inhibitors in the drug development pipeline. K777 is an irreversible inhibitor of cruzain, a necessary enzyme for the survival of the Trypanosoma cruzi (T. cruzi) parasite, the causative agent of Chagas disease. Despite their importance, irreversible covalent inhibito