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Table 4 Results of the docking run (MCS top 25)

From: Improving structural similarity based virtual screening using background knowledge

Rank

CID

Score

R a n k M C S

Δ Ran k MCS

1

60823

-10.564

2

-1

2

ZINC02336737

-5.808526

13

-11

3

ZINC00026851

-5.699634

19

-16

4

ZINC00588719

-5.568737

11

-7

5

ZINC00599752

-5.46502

5

0

6

ZINC00588053

-5.463745

16

-10

7

ZINC00864379

-5.291673

15

-8

8

ZINC01253780

-5.211104

14

-6

9

ZINC00714466

-5.149133

9

0

10

ZINC00588723

-5.14689

4

6

  1. Results of the docking run (MCS top 25). Δ Rank =Rank docking −Rank MCS . A negative Δ Rank value means, in the MCS similarity the compound is ranked lower, a positive Δ Rank that it is ranked higher than by the docking procedure. For the complete table, refer to Additional file 1: Table S1.
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Journal of Cheminformatics

ISSN: 1758-2946

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