OEFixedProteinLigandOptimizer

class OEFixedProteinLigandOptimizer

This class provides an interface to optimize a ligand in a protein active site, where the protein is kept fixed during the optimization. The protein active site can be defined either by using a OEDesignUnit or by simple passing in a protein molecule.

The OEFixedProteinLigandOptimizer class defines the following public methods:

• Energy

• Optimize

• SetProtein

Constructor

OEFixedProteinLigandOptimizer();
OEFixedProteinLigandOptimizer(const OEProteinLogandOptOptions&);
OEFixedProteinLigandOptimizer(const OEFixedProteinLigandOptimizer &)

Default and copy constructors.

operator=

OEFixedProteinLigandOptimizer &operator=(const OEFixedProteinLigandOptimizer &)

Energy

OESystem::OEIterBase<OEFF::OEComplexEnergies>* Energy(const OEChem::OEMCMolBase& ligand) const
unsigned Energy(OEFF::OEComplexEnergies& res, const OEChem::OEMolBase& ligand) const

Calculate the single point energy of the ligand interacting with the protein. The intra-molecular protein energy components are ignored by this method. The second overload returns a value from the OESzybkiReturnCode namespace reporting the success or failure of the calculation.

Optimize

OESystem::OEIterBase<OESz::OEProteinLigandOptResults>* Optimize(OEChem::OEMCMolBase& ligand) const
unsigned Optimize(OESz::OEProteinLigandOptResults& res, OEChem::OEMolBase& ligand) const

Optimize the ligand in the protein active site. The intra-molecular protein energy components are ignored by this method. The second overload returns a value from the OESzybkiReturnCode namespace reporting the success or failure of the optimization. The return code for each conformer in the first overload can be obtained from the corresponding results object.

SetProtein

unsigned SetProtein(const OEBio::OEDesignUnit& du, const unsigned proteinMask);
unsigned SetProtein(const OEChem::OEMolBase& mol);

Set the protein molecule for the calculation. In the first overload, the proteinMask define the portion of the OEDesignUnit that should be used as the target protein active site. Method returns a value from the OESzybkiReturnCode namespace reporting the success or failure. The return code for each conformer in the first overload can be obtained from the corresponding results object.