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

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.

SUBMITTER: Joce C

PROVIDER: S-EPMC2930491 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

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

Joce Catherine C Stahl Joshua A JA Shridhar Mitesh M Hutchinson Mark R MR Watkins Linda R LR Fedichev Peter O PO Yin Hang H

Bioorganic & medicinal chemistry letters 20100730 18

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. ...[more]

PMID: 20709548

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