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Issue 5, 2012
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INPHARMA-based identification of ligand binding site in fragment-based drug design

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Abstract

In the fragment-based drug design approach, methods for rapid identification of the ligand-binding site are essential. The INPHARMA experiment, a ligand-observed NMR experiment based on the nuclear Overhauser effect, is tested here with fragment-like molecules and the glycogen phosphorylase enzyme that contain multiple binding sites. The results illustrate the potential of the method for the FBDD process and demonstrate that the INPHARMA experiment is particularly useful to study the binding specificity of the fragments and to assess the ligand binding mode in the presence of a reference ligand.

Graphical abstract: INPHARMA-based identification of ligand binding site in fragment-based drug design

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Article information


Submitted
07 Feb 2012
Accepted
14 Mar 2012
First published
16 Mar 2012

Med. Chem. Commun., 2012,3, 605-610
Article type
Concise Article

INPHARMA-based identification of ligand binding site in fragment-based drug design

I. Krimm, Med. Chem. Commun., 2012, 3, 605
DOI: 10.1039/C2MD20035J

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