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Table 2 Parameters for molecular docking experiments performed with the LibDock of DS3.5

From: Virtual screening for angiotensin I-converting enzyme inhibitory peptides from Phascolosoma esculenta

Parameter name Parameter value
Docking sphere 10 Å
Input site sphere  
x 48.65
y 82.55
z 54.04
Number of HPTPot 100
Docking tolerance 0.25
Docking preference User specified
Max hits to save 10
Max number of hits 100
Minimum LibDock score 100
Final score cutoff 0.5
Max BFGS steps 50
Rigid optimization False
Max conformation hits 30
Max start conformations 1,000
Steric fraction 0.10
Final cluster radius 0.5
Apolar SASA cutoff 15.0
Polar SASA cutoff 5.0
Surface grid steps 18
Conformation method Best
Minimization algorithm Do not minimize
Parallel processing True