Skip to main content

Table 1 Matrix showing the pair-wise correlation values for docking generated 11 energy-based descriptors

From: Ki DoQ: using docking based energy scores to develop ligand based model for predicting antibacterials

 

E FreeBind

E InterMol

E VHD

E Elec

E MLFR

E MLMR

E FTot

E IntL

E IntR

E Tors

E Unb

E FreeBind

1.000

0.846

0.800

0.167

0.776

0.171

-0.181

-0.021

-0.450

-0.140

0.043

E InterMol

0.846

1.000

0.884

0.183

0.857

0.312

-0.369

-0.155

-0.624

-0.458

-0.111

E VHD

0.800

0.884

1.000

-0.031

0.840

0.124

-0.278

-0.141

-0.404

-0.374

-0.037

E Elec

0.167

0.183

-0.031

1.000

0.516

-0.603

0.022

0.183

-0.425

-0.143

0.069

E MLFR

0.776

0.857

0.840

0.516

1.000

-0.222

-0.225

-0.020

-0.577

-0.397

0.007

E MLMR

0.171

0.312

0.124

-0.603

-0.222

1.000

-0.279

-0.251

-0.120

-0.136

-0.219

E FTot

-0.181

-0.369

-0.278

0.022

-0.225

-0.279

1.000

0.935

0.324

-0.380

0.938

E IntL

-0.021

-0.155

-0.141

0.183

-0.020

-0.251

0.935

1.000

-0.033

-0.498

0.956

E IntR

-0.450

-0.624

-0.404

-0.425

-0.577

-0.120

0.324

-0.033

1.000

0.256

0.093

E Tors

-0.140

-0.458

-0.374

-0.143

-0.397

-0.136

-0.380

-0.498

0.256

1.000

-0.480

E Unb

0.043

-0.111

-0.037

0.069

0.007

-0.219

0.938

0.956

0.093

-0.480

1.000