Bioresources and Bioprocessing

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

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