Name

LeadFinder baseline dG score

Software

LeadFinder v 1708

Parameters

delta G score

Method

For all top poses on the surface of the protein the dG score of Lead Finder was calculated.
For each ligand, a median score is reported.

Name

LeadFinder surface docking

Software

LeadFinder/BuildModel

System Preparation Parameters

Assumed pH 5

System Preparation Method

BuildModel with default parameters and manual adjustment.
Protein models were prepared using default BuildModel algorithm at pH 5. Key water
molecule was retained, other water molecules were discarded during protonation. Ligand 3D
conformations were generated using ACD/Labs ChemSketch. 50 equally distributed points on
the protein surface were selected for calculation of the energy grid.

Pose Prediction Parameters

Virtual Screening Mode
Number of independent runs=1

Pose Prediction Method

Top pose produced by Lead Finder was used for energy calculations

Answer 1

No