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

作者：Joce Catherine; Stahl Joshua A; Shridhar Mitesh; Hutchinson Mark R; Watkins Linda R; Fedichev Peter O; Yin Hang^*

来源：Bioorganic & Medicinal Chemistry Letters, 2010, 20(18): 5411-5413.

DOI：10.1016/j.bmcl.2010.07.103

• Virtual screening
• Protein-protein interactions
• TLR4
• MD-2

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.

• 出版日期2010-9-15