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Table 7 Number of compounds found to be similar to a known active compound(s)

From: A reliable computational workflow for the selection of optimal screening libraries

Librarya

Benzothiazole derivatives

Kalydeco

Pharmacophore-basedb

Pharmacophore-basedb

Substructure-based

Fingerprint-based

All features

Omitting three

All features

Omitting two

 

ECFP_4

ECFP_6

MDL

PHFP_3

Elite libraries (70,111)

3

5419

2

2402

0

0

0

200

0

Platinum collection (113,961)

414

4942

0

1685

7

0

0

2076

0

DIVERSet™-CL (50,000)

22

32,547

19

8719

0

0

0

125

0

DIVERSet™-EXP (49,888)

61

30,203

4

8014

30

0

0

530

0

Drug-Like Set (19,932)

116

15,067

4

3687

6

0

0

82

0

Pharmacological diversity set (10,144)

151

8250

4

2687

5

0

0

81

0

Maybridge screening collection (54,174)

112

10,110

2

2530

3

1

0

514

0

Prestwick Chemical Library® (1240)

14

663

1

249

0

0

0

11

0

MSII full library (9980)

30

5822

0

1533

1

0

0

291

0

  1. aIn brackets is the size of the library following data curation
  2. bFor pharmacophore-based similarity, two fitting procedures were performed either requiring a fit of all pharmacophoric features or allowing the omission of three/two features from the benzothiazole derivatives and Kalydeco pharmacophore models, respectively