Table 2 AUC for DUD database with hydrogens.

From: A two-layer mono-objective algorithm based on guided optimization to reduce the computational cost in virtual screening

Query

OptiPharm

2L-GO-Pharm

Av

SD

Av

SD

ace

0.40

0.001

0.40

0.004

ache

0.72

0.002

0.74

0.002

ada

0.79

0.006

0.79

0.001

alr2

0.46

0.007

0.50

0.004

ampc

0.74

0.013

0.76

0.009

ar

0.86

0.003

0.86

0.001

cdk2

0.62

0.003

0.62

0.003

comt

0.40

0.008

0.38

0.004

cox1

0.59

0.001

0.58

0.001

cox2

0.90

0.001

0.91

0.001

dhfr

0.59

0.004

0.59

0.002

egfr

0.56

0.002

0.56

0.001

er_agonist

0.74

0.003

0.74

0.001

er_antagonist

0.69

0.004

0.69

0.005

fgfr1

0.42

0.000

0.42

0.001

fxa

0.66

0.009

0.74

0.003

gart

0.28

0.011

0.29

0.004

gpb

0.85

0.002

0.86

0.001

gr

0.77

0.004

0.77

0.004

hivpr

0.74

0.01

0.77

0.004

hivrt

0.70

0.008

0.73

0.003

hmga

0.84

0.004

0.87

0.002

hsp90

0.77

0.012

0.83

0.003

inha

0.59

0.010

0.61

0.005

mr

0.87

0.003

0.87

0.001

na

0.83

0.002

0.84

0.002

p38

0.31

0.004

0.30

0.002

parp

0.59

0.004

0.59

0.002

pde5

0.77

0.006

0.79

0.002

pdgfrb

0.44

0.004

0.44

0.002

pnp

0.71

0.004

0.73

0.002

ppar_gamma

0.73

0.006

0.73

0.003

pr

0.68

0.011

0.69

0.004

rxr_alpha

0.89

0.023

0.96

0.003

sahh

0.88

0.006

0.9

0.002

src

0.44

0.002

0.44

0.001

thrombin

0.56

0.010

0.57

0.004

tk

0.65

0.003

0.66

0.002

trypsin

0.27

0.004

0.26

0.002

vegfr2

0.62

0.003

0.61

0.003

Mean

0.65

0.005

0.66

0.003

  1. For each query compound, the average (Av) AUC value and the standard deviation (SD) over 50 independent executions were computed with both OptiPharm Robust and 2L-GO-Pharm. The last row of the table shows average values for all the considered query molecules.
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