Table 15: Complexation Gibbs free energy and its components for the virtually designed AVSH from VSP moiety substitution (Table 13).

Analogsa

Mwb

ΔΔHMMc

ΔΔGsolvd

ΔΔTSvibe

ΔΔGcompf

g

g/mol

kcal/mol

M

1/7/2001

861

-11.09

0.11

9.19

-20.17

0.04

1/1/2001

862

-8.13

0.37

8.43

-16.18

0.13

1/2/2001

881

-10.14

0.91

5.79

-15.02

0.17

1/3/2001

848

-10.33

2.15

8.27

-16.44

0.12

2/4/2001

815

-10.13

2.25

6.5

-14.38

0.21

3/4/2001

980

-6.93

0.57

1.77

-8.13

1.14

9/1/2001

864

-9.49

1.09

5.26

-13.66

0.25

1/1/2002

877

-8.25

1.51

6.76

-13.5

0.26

5/1/2002

897

-7.53

1.5

4.21

-10.25

0.64

13-5-2

987

-12.32

0.81

2.62

-14.13

0.22

2/5/2002

860

-12.34

-0.3

9.2

-21.84

0.03

1/1/2003

861

-16.97

2.81

-1.67

-12.49

0.35

1/6/2003

845

-11.93

1.38

6.09

-16.64

0.11

1/5/2003

861

-14.7

1.45

3.64

-16.89

0.1

5/4/2003

852

-10.05

0.95

0.39

-9.49

0.79

6/1/2003

1081

-11.21

1.43

-4.57

-5.21

2.55

2/1/2003

843

-12.41

2.8

3.43

-13.04

0.3

7/6/2003

932

-13.65

1.55

-0.35

-11.74

0.42

1/7/2003

860

-10.48

1.72

4.37

-13.13

0.29

1/1/2004

875

-7.3

0.03

7.35

-14.62

0.19

1/5/2004

876

-26.73

-1.19

8.51

-36.44

0.0005

1/8/2004

874

-19.11

3.52

-0.05

-15.54

0.15

8/1/2004

939

-6.32

-0.03

1.73

-8.08

1.16

1/9/2004

910

-26.64

-1.5

6.38

-34.52

0.0008

9/10/2004

861

-10.52

2.3

3.97

-12.18

0.38

10/1/2004

875

-19.4

2.29

5.08

-22.19

0.02

1/11/2004

888

-20.33

2.35

-1.44

-16.54

0.11

1/1/2005

895

-10.44

1.86

2.2

-10.78

0.55

1/3/2005

881

-10.27

2.56

4.01

-11.72

0.43

2/1/2005

878

-9.71

2.3

3.05

-10.46

0.6

1/5/2005

896

-14.98

1.84

3.06

-16.19

0.13

1/10/2005

875

-10.96

2.32

4.49

-13.14

0.29

12/6/2005

863

-13.8

2.55

4.43

-15.68

0.14

2/3/2005

863

-10.54

1.47

5.18

-14.25

0.21

13-7-5

1003

-20.07

2.4

-7.15

-10.51

0.6

4/3/2005

927

-9.24

1.87

2.7

-10.07

0.67

1/1/2006

911

-7

1.61

2.05

-7.44

1.38