title: 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.
authors: Department of Chemistry and Biochemistry, University of Colorado at Boulder, Boulder, CO 80309, USA.
authors: Catherine
authors: C
authors: Joce
authors: Joshua A
authors: JA
authors: Stahl
authors: Mitesh
authors: M
authors: Shridhar
authors: Mark R
authors: MR
authors: Hutchinson
authors: Linda R
authors: LR
authors: Watkins
authors: Peter O
authors: PO
authors: Fedichev
authors: Hang
authors: H
authors: Yin
mesh_terms: D000818:Animals; D002460:Cell Line; D015195:Drug Design; D057166:High-Throughput Screening Assays / Q000379:methods*; D006801:Humans; D008070:Lipopolysaccharides / Q000276:immunology; D051218:Lymphocyte Antigen 96 / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism*; D008264:Macrophages / Q000187:drug effects / Q000276:immunology; D051379:Mice; D008958:Models, Molecular; D011485:Protein Binding / Q000187:drug effects; D025941:Protein Interaction Mapping / Q000379:methods*; D051197:Toll-Like Receptor 4 / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000276:immunology / Q000378:metabolism*
chemical_list: D008070:Lipopolysaccharides; D051218:Lymphocyte Antigen 96; D051197:Toll-Like Receptor 4