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We analyzed these samples for PAHs and estimated the health risk using the MOE approach.
This would also provide an excellent case for studying the effectiveness of food policy measures regarding carcinogenic contaminants as well as the validity of risk evaluations using the MOE approach.
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In the Schmuker and Schneider (2007) approach, a set of 184 physicochemical descriptors is calculated using the MOE software (Chemical Computing Group).
The yeast homology model was built using the MOE software (Chemical Computing Group).
Compounds that scored well with STAT1 were eliminated, and the remaining ones were clustered using the MOE (Molecular Operating Environment) program and visually examined using the UCSF Chimera ViewDock function.
Ring-level average values of wood density and MFA were calculated from the radial profiles, and these were used to estimate MOE using the approach described in Evans and Ilic (2001).
We combined a ligand-based pharmacophore design with a structure-based protein/ligand docking using the software MOE in order to evaluate the underlying structure/activity relationship.
Secondly, we study the properties of a peptide design problem using the software MOE.
Structures of all qualifying bioactive compounds were standardized using the Molecular Operating Environment (MOE) and transformed into canonical SMILES strings.
The models were relaxed using a quick minimization routine with Amber force field and molecular surfaces were generated using the Molecular Operating Environment (MOE) (Chemical Computing Group, Montreal, Canada).
We determined the interaction energies between the ligand and the AR ligand-binding site using the Molecular Operating Environment (MOE) program (Chemical Computing Group, Köln, Germany).
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