Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis

Table 3 Similarity score distribution statistics for the random compound pairs

	Search Scenario^b	N^c	ST		CT		ComboT
	Search Scenario^b	N^c	μ	σ	μ	σ	μ	σ
ST-optimized
compound- compound^a	A	1	0.54	0.10	0.07	0.05	0.62	0.13
compound- compound	A	1	0.54	0.10	0.07	0.05	0.62	0.13
conformer- conformer	B	10	0.54	0.09	0.07	0.05	0.61	0.12
conformer- compound	D	10	0.60	0.10	0.12	0.06	0.70	0.12
compound- compound	E	10	0.65	0.10	0.16	0.06	0.77	0.13
CT-optimized
compound- compound^a	A	1	0.41	0.11	0.18	0.06	0.59	0.14
compound- compound	A	1	0.41	0.11	0.18	0.06	0.59	0.14
conformer- conformer	B	10	0.40	0.11	0.18	0.06	0.58	0.13
conformer- compound	D	10	0.50	0.10	0.22	0.06	0.69	0.13
compound- compound	E	10	0.57	0.10	0.25	0.07	0.77	0.14

The overall average and standard deviation of the 3-D similarity score distributions by search (or analysis) scenario. The 10-K set was used unless otherwise indicated.
^a For the 734-K set from Ref. [10].
^b See Table 1 for Search Scenario description.
^c N is the number of diverse conformers employed per compound.

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