Patient ID

Treatment 1

Treatment 2

Best pose

 

Treatment

Protease

Rank

Score

Treatment

Protease

Rank

Score

Name

6652

AZT DDC SQV

SQV

3

-8.9

AZT DDC IDV

IDV

1

-11.0

IDV

6665

3TC AZT SQV

SQV

6

-7.0

3TC AZT IDV

IDV

1

-9.5

IDV

6670

3TC D4T SQV

SQV

10

-7.1

3TC D4T IDV

IDV

1

-9.1

IDV

6671

DDC SQV

SQV

2

-8.7

DDC IDV

IDV

1

-9.2

IDV

6674

3TC AZT SQV

SQV

2

-9.3

3TC AZT IDV

IDV

1

-9.9

IDV

6678

3TC AZT SQV

SQV

3

-7.9

3TC AZT IDV

IDV

1

-9.9

IDV

6685

3TC AZT SQV

SQV

4

-7.3

3TC AZT IDV

IDV

1

-10.7

IDV

6686

3TC AZT SQV

SQV

3

-9.3

3TC AZT IDV

IDV

1

-10.0

IDV

6687

3TC AZT SQV

SQV

3

-8.8

3TC AZT IDV

IDV

1

-10.7

IDV

6689

AZT DDC SQV

SQV

2

-9.5

AZT DDC IDV

IDV

1

-10.5

IDV

6691

3TC AZT SQV

SQV

3

-8.7

3TC AZT IDV

IDV

1

-9.3

IDV

6693

3TC D4T SQV

SQV

6

-7.4

3TC D4T IDV

IDV

1

-10.8

IDV

6696

3TC AZT SQV

SQV

2

-8.3

3TC AZT IDV

IDV

1

-10.1

IDV

6706

3TC AZT SQV

SQV

3

-8.8

3TC AZT IDV

IDV

1

-10.6

IDV

19255

3TC D4T IDV

IDV

1

-10.7

3TC D4T NFV

NFV

8

-7.1

IDV

AZT (Zidovudin), DDC (Zalcitabin), SQV (Saquinavir), IDV (Indinavir), 3TC (Lamivudin), D4T (Stavudin), NFV (Nelfinavir).
Table 7: Patient-related data and best compound docking solutions. Patient-related data and best compound docking solutions according to Glide score (lower scores are best).