Maestro 2018/Amber18/Openeye Omega 2018/Openeye Docking 2018
Maestro 2018/Amber18/Openeye Omega 2018/Openeye Docking 2018
Assumed pH 5
Maestro's prepwizard was used to assign protonation states in 5.0 pH solvent. Crystal waters with more than 2 hydrogen bonds to non-waters were kept. The apo system was ran in the Amber environment FF14SB and solvated for TIP4P-Ew water parameters with charges added according to 5.0 pH.
Chemgauss4 Scoring Function
Standard Search Resolution
Default openeye docking parameters were used. Box enclosing active site was constructed using maximum and minimum coordinates of the whole protein.
No
No
Maestro 2018/Amber18/Openeye Omega 2018/Openeye Docking 2018
Maestro 2018/Amber18/Openeye Omega 2018/Openeye Docking 2018
Omega Maximum # of Conformers=800
Omega Canon Order=False
Omega Sample Hydrogens=True
Omega Energy Window= 15.0 kcal/mol
Omega RMS Threshold= 1.0
Omega Range Increment=8
Ligand conformers were generated using Openeye’s OMEGA toolkit. Other than parameters specified above, default OMEGA parameters were used. Ligands were scored using Openeye Docking’s Chemgauss4 scoring function and used directly for rank ordering.
No
No