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