CINF 44 |
| Theoretically, any docking engine can be used to place small molecule fragments into the active sites of receptors and score them. However, most methods suffer from the under-defined constraints -- small fragment in a large cavity -- thus perform inadequately. In contrast, the eHiTS engine [1] has been designed to work exactly in this scenario: it breaks down larger ligands into small fragments and docks those independently, then reconnects the poses. eHiTS provides very accurate (about 0.5A RMSD) pose prediction for small fragments and capable of linking them up without significant loss of the accuracy. The method will be presented with practical examples on how to use eHiTS for fragment based structure design. Validation results will be presented to demonstrate the method's accuracy. [1] Z. Zsoldos, D. Reid, A. Simon, S.B. Sadjad, A.P. Johnson: eHiTS a new fast, exhaustive flexible ligand docking system; J.Mol.Graph.Modeling. (26), 1, 2007, 198-212; doi:10.1016/j.jmgm.2006.06.002 > |
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Library Design, Search Methods and Applications of Fragment-based Drug Design
8:30 AM-11:25 AM, Tuesday, March 24, 2009 Salt Palace Convention Center -- 254 A, Oral
Division of Chemical Information |