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.

Catherine Joce(a), Joshua A. Stahl(a), Mitesh Shridhar(b), Mark R. Hutchinson(c), Linda R. Watkins(b), Peter O. Fedichev(d) and Hang Yin
a Department of Chemistry and Biochemistry, University of Colorado at Boulder, Boulder, CO, 80309, USA.
b Departmentof Psychology and Neuroscience, University of Colorado at Boulder, Boulder, Colorado, 80309, USA.
c Discipline of Pharmacology, University of Adelaide, Adelaide, South Australia, Australia.
d Quantum, Kosmonavta, Volkova 6A-606, Moscow, Russia

Related posts:

1. Quantum announce collaboration with University of Colorado at Boulder
2. High Throughput Screening of Transcription factor DLX5
3. Virtual High Throughput Screening
4. Drug Discovery: identifying potential therapeutics that inhibit opioids-induced glial cell activation
5. Influenza matrix M1 protein inhibitors show promising in-vivo efficacy