CINF 76 |
| The prediction of the bioactive bound conformation of a candidate ligand is important for computational methodologies such as pharmacophore search and docking. The strain energy of a conformation (relative to theglobal minimum energy) is often used as a criterion for rejection of a conformation from consideration. Recent molecular mechanics studies using ligand-receptor complexes from the PDB have suggested that high strain energies (> 10 kcal/mol) are not only possible but routinely observed. We present the results of computational experiments that attempt to explain these observations and determine their validity. |
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Herman Skolnik Award Symposium
8:30 AM-11:40 AM, Tuesday, 12 September 2006 Moscone Center -- Room 122, Oral
Division of Chemical Information |