A reliable computational workflow for the selection of optimal screening libraries

Table 6 Library ranking based on ADME/T, promiscuous binders, diversity, and the consensus of the three

Library	ADME/T^b	Promiscuous binders^b	Diversity^b	Total rank^a
Elite libraries	4	2	7	13 (4)
Platinum collection	6	1	8	15 (5)
DIVERSet™-CL	3	5	7	15 (5)
DIVERSet™-EXP	1	4	5	10 (1)
Drug-like set	3	6	3	12 (3)
Pharmacological diversity set	2	3	6	11 (2)
Maybridge screening collection	3	7	3	13 (4)
Prestwick Chemical Library^®	7	9	1	17 (6)
MSII full library	5	8	2	15 (5)

^aThe “Total Rank” column provides the sum of the “ADME/T”, promiscuity and “Diversity” columns and in parenthesis, the final rank of each library
^bThe ADME/T, promiscuous binders and diversity ranking were obtained from Tables 3, 4 and 5, respectively, using the same consensus approach as described in the text. In the case of ADME/T, consensus was taken over the Lipinski, Veber and logBB criteria. In the case of diversity, consensus was taken over the three selected diversity descriptors (ECFP_2, MDL, PHRFC_2)

ISSN: 1758-2946