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Type: Journal article
Title: Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions
Author: Joce, C.
Stahl, J.
Shridhar, M.
Hutchinson, M.
Watkins, L.
Fedichev, P.
Yin, H.
Citation: Bioorganic and Medicinal Chemistry Letters, 2010; 20(18):5411-5413
Publisher: Pergamon-Elsevier Science Ltd
Issue Date: 2010
ISSN: 0960-894X
Statement of
Catherine Joce, Joshua A. Stahl, Mitesh Shridhar, Mark R. Hutchinson, Linda R. Watkins, Peter O. Fedichev and Hang Yin
Abstract: Increasing numbers of target protein structures available for computational studies makes the structure-based screening paradigm more attractive for initial hit indentification. We have developed a novel in silico screening methodology incorporating Molecular Mechanics (MM)/implicit solvent methods to evaluate binding free energies and applied this technology to the identification of inhibitors of the TLR4/MD-2 interaction.
Keywords: Virtual screening
Protein–protein interactions
Rights: Copyright 2010 Elsevier Ltd. All rights reserved.
DOI: 10.1016/j.bmcl.2010.07.103
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Pharmacology publications

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