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ID: ALA1221358
Journal: Bioorg Med Chem Lett
Title: Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions.
Authors: Joce C, Stahl JA, Shridhar M, Hutchinson MR, Watkins LR, Fedichev PO, Yin H.
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.
CiteXplore: 20709548