Table 2 Terphenyl-HsCen2 interaction energy (in kcal/mol) predicted by the methods DOCK, AMMOS, GBSA, X-Score for the top scored poses

Receptor structure No pose

before AMMOS refinement

after AMMOS refinement

2GGM

1

2.7

-56.10

>2000

-38.74

-72.47

7.01

13

2.2

-49.02

>2000

-19.93

-74.13

6.56

2A4J model 1

1

1.3

-69.63

-33.45

-56.14

-66.68

8.19

2

1.4

-67.60

-30.10

-50.40

-67.88

8.21

7

9.7

-63.23

-34.75

-39.31

-76.58

7.66

2A4J model 5

1

1.8

-65.07

-20.30

-46.75

-67.91

7.80

4

1.6

-63.82

-18.92

-48.72

-59.92

8.26

2A4J model 6

1

1.7

-64.29

29.11

-49.35

-69.97

7.99

3

1.9

-62.29

-15.63

-39.59

-67.46

8.00

9

1.8

-60.66

37.90

-47.70

-70.74

7.98

2A4J model 7

1

1.6

-65.88

-23.25

-41.74

-73.64

8.16

2

1.6

-65.09

-19.22

-38.49

-75.20

8.31

2A4J model 17

1

1.5

-66.54

145.48

-28.03

-79.76

8.08

7

1.7

-63.64

635.45

-41.46

-76.38

7.79

10

1.4

-63.18

>2000

-35.88

-77.15

8.21