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- Cummings, M
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| Paul Labute, Chemical Computing Group |
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Paul Labute is the CEO and President of Chemical Computing Group (CCG), Inc
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High Strain Energies of Bound Ligands
Paul Labute, Chemical Computing Group
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 the global 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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