Skip to main content

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