Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions

Joce, C.; Stahl, J.; Shridhar, M.; Hutchinson, M.; Watkins, L.; Fedichev, P.; Yin, H.

doi:10.1016/j.bmcl.2010.07.103

Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions

Date

2010

Authors

Joce, C.

Stahl, J.

Shridhar, M.

Hutchinson, M.

Watkins, L.

Fedichev, P.

Yin, H.

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Journal article

Citation

Bioorganic and Medicinal Chemistry Letters, 2010; 20(18):5411-5413

Statement of Responsibility

Catherine Joce, Joshua A. Stahl, Mitesh Shridhar, Mark R. Hutchinson, Linda R. Watkins, Peter O. Fedichev and Hang Yin

DOI

10.1016/j.bmcl.2010.07.103

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.

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https://doi.org/10.1016/j.bmcl.2010.07.103

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http://hdl.handle.net/2440/62210

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Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions

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