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 | Â | 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 |
DIVERSetâ„¢-CL (50,000) | 22 | 32,547 | 19 | 8719 | 0 | 0 | 0 | 125 | 0 |
DIVERSetâ„¢-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 |