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dc.contributor.authorGrzybowski, Bartosz A.
dc.contributor.authorIshchenko, Alexey V.
dc.contributor.authorKim, Chu-Young
dc.contributor.authorTopalov, George
dc.contributor.authorChapman, Robert
dc.contributor.authorChristianson, David W.
dc.contributor.authorWhitesides, George M.
dc.contributor.authorShakhnovich, Eugene I.
dc.date.accessioned2019-10-11T12:28:29Z
dc.date.issued2002
dc.identifier.citationGrzybowski, B. A., A. V. Ishchenko, C.-Y. Kim, G. Topalov, R. Chapman, D. W. Christianson, G. M. Whitesides, and E. I. Shakhnovich. 2002. “Combinatorial Computational Method Gives New Picomolar Ligands for a Known Enzyme.” Proceedings of the National Academy of Sciences99 (3): 1270–73. https://doi.org/10.1073/pnas.032673399.
dc.identifier.issn0027-8424
dc.identifier.issn0744-2831
dc.identifier.issn1091-6490
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:41534255*
dc.description.abstractCombinatorial small molecule growth algorithm was used to design inhibitors for human carbonic anhydrase II. Two enantiomeric candidate molecules were predicted to bind with high potency (with R isomer binding stronger than S), but in two distinct conformations. The experiments verified that computational predictions concerning the binding affinities and the binding modes were correct for both isomers. The designed R isomer is the best-known inhibitor (K-d similar to 30 pM) of human carbonic anhydrase II.
dc.language.isoen_US
dc.publisherNational Academy of Sciences
dash.licenseLAA
dc.titleCombinatorial computational method gives new picomolar ligands for a known enzyme
dc.typeJournal Article
dc.description.versionVersion of Record
dc.relation.journalProceedings of the National Academy of Sciences of the United States of America
dash.depositing.authorShakhnovich, Eugene Isaacovitch::f6c3b099a5c771576073eb9a31658d2e::600
dc.date.available2019-10-11T12:28:29Z
dash.workflow.comments1Science Serial ID 89378
dc.identifier.doi10.1073/pnas.032673399
dash.source.volume99;3
dash.source.page1270


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