Published in
Royal Society of Chemistry, Chemical Science, 2(10), p. 542-547, 2019
DOI: 10.1039/c8sc03831g
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A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors
Journal article published in 2019 by
Alessio De Simone,
Charis Georgiou,
Harris Ioannidis 
,
Arun A. Gupta,
Jordi Juárez-Jiménez ,
Dahlia Doughty-Shenton,
Elizabeth A. Blackburn ,
Martin A. Wear,
Jonathan P. Richards,
Paul N. Barlow,
Neil Carragher,
Malcolm D. Walkinshaw,
Alison N. Hulme ,
Julien Michel
,
Arun A. Gupta,
Jordi Juárez-Jiménez ,
Dahlia Doughty-Shenton,
Elizabeth A. Blackburn ,
Martin A. Wear,
Jonathan P. Richards,
Paul N. Barlow,
Neil Carragher,
Malcolm D. Walkinshaw,
Alison N. Hulme ,
Julien Michel
This paper is made freely available by the publisher.
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Abstract
Molecular simulations led to the discovery of a new class of small molecules that inhibit the cyclophilin family of proteins.