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

✍ Scribed by Catherine Joce; Joshua A. Stahl; Mitesh Shridhar; Mark R. Hutchinson; Linda R. Watkins; Peter O. Fedichev; Hang Yin

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 447 KB
• Volume: 20
• Category: Article
• ISSN: 0960-894X
• DOI: 10.1016/j.bmcl.2010.07.103

✦ Synopsis

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.