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Table 4 Performance of four scoring functions in combination with KGS2 in the molecular docking test

From: Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints

Scoring scheme

Squared correlation coefficient (R 2) between experimental and computed binding data

HIV-1 protease

(N = 12)

Carbonic anhydrase 2

(N = 15)

Beta-secretase 1

(N = 14)

Checkpoint kinase 1

(N = 15)

X-Score

0.000

0.194

0.055

0.005

X-Score + KGS2

0.012

0.195

0.028

0.149

ChemPLP

0.244

0.004

0.058

0.077

ChemPLP + KGS2

0.364

0.041

0.000

0.239

ASP

0.162

0.054

0.016

0.120

ASP + KGS2

0.168

0.123

0.000

0.246

GoldScore

0.086

0.086

0.019

0.023

GoldScore + KGS2

0.238

0.092

0.082

0.216