Tunca, Guzin. “A Virtual Screening Procedure Combining Pharmacophore Filtering and Molecular Docking with the LIE Method,” 2012.
In the thesis the authors propose a virtual screening procedure that combines pharmacophores, docking, molecular dynamics, and calculation of binding free energy via a method called LIE. Pharmacophores can be used to filter large databases that then can be used for docking, after scoring only a few compounds are left for which the binding free energies are estimated to select the ones to be used for experimental tests.
The authors made emphasis that drug discovery is a such a complex problem and approaches combining different techniques are needed to compensate for the weaknesses of one another. Thus, pharmacophore modeling followed by docking and molecular dynamics can be a good methodology.
Tunca, Guzin. “A Virtual Screening Procedure Combining Pharmacophore Filtering and Molecular Docking with the LIE Method,” 2012.
In the thesis the authors propose a virtual screening procedure that combines pharmacophores, docking, molecular dynamics, and calculation of binding free energy via a method called LIE. Pharmacophores can be used to filter large databases that then can be used for docking, after scoring only a few compounds are left for which the binding free energies are estimated to select the ones to be used for experimental tests.
The authors made emphasis that drug discovery is a such a complex problem and approaches combining different techniques are needed to compensate for the weaknesses of one another. Thus, pharmacophore modeling followed by docking and molecular dynamics can be a good methodology.