A reliable computational workflow for the selection of optimal screening libraries

Table 10 Similarity to ‘In-House’ library and final rankings

Library	Similar molecules (%)	Library comparison ranking	Total rank^a
Elite libraries	0.1	2	7 (4)
Platinum collection	0.0	1	5 (3)
DIVERSet™-EXP	0.1	2	3 (1)
Drug-like set	0.1	2	4 (2)
Pharmacological diversity set	0.0	1	4 (2)
Maybridge screening collection	0.1	2	5 (3)
Prestwick Chemical Library^®	0.0	1	8 (5)
MSII full library	0.1	2	8 (5)

^aThe “Total rank” column provides the sum of all rankings, namely, ADME/T profiling, promiscuous binders, internal diversity, similarity to an active compound (Kalydeco) and similarity to an in-house reference library (DIVERSet™-CL)

ISSN: 1758-2946