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Table 1 RMSD values of re-docked conformations of DECA and BCH in 1ACL and 1P0P, respectively.

From: In silico modeling of the specific inhibitory potential of thiophene-2,3-dihydro-1,5-benzothiazepine against BChE in the formation of β-amyloid plaques associated with Alzheimer's disease

Search Algorithms

Scoring Functions

RMSDs Values

  

PDB IDs

  

1ACL

1P0P

MolDock SE

MolDock Score

0.72

0.282

 

MolDock Score [Grid]

0.295

0.203

 

Ligand Evaluator

0.467

0.286

MolDock Optimizer

MolDock Score

0.956

0.288

 

MolDock Score [Grid]

0.855

0.211

 

Ligand Evaluator

0.820

0.211

  1. Table shows only the best RMSD values of each docking run. Italic fonts indicate the best docking protocol (See also Figure 3)
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Theoretical Biology and Medical Modelling

ISSN: 1742-4682