Issue 17, 2003

Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations

Abstract

QM/MM calculations show that the potency of a range of inhibitors of adenosine deaminase correlates with the relative stability of the reaction intermediate at the active site, rather than with the inhibitor binding energy.

Graphical abstract: Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations

Supplementary files

Article information

Article type
Communication
Submitted
23 May 2003
Accepted
30 Jun 2003
First published
21 Jul 2003

Chem. Commun., 2003, 2180-2181

Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations

M. P. Gleeson, N. A. Burton and I. H. Hillier, Chem. Commun., 2003, 2180 DOI: 10.1039/B305790A

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