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Table 6 Comparison of summary statistics of per-AID 3-D similarity

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

Assay type

ST-optimized

CT-optimized

 

Best – Single

All – Single

Best – Single

All – Single

 

ST

CT

ComboT

ST

CT

ComboT

ST

CT

ComboT

ST

CT

ComboT

μ[μ(XT)]

            

Primary

0.10

0.10

0.16

-0.01

-0.01

-0.03

0.17

0.07

0.19

-0.02

-0.01

-0.03

Confirmatory

0.09

0.09

0.15

-0.02

-0.03

-0.04

0.15

0.07

0.18

-0.03

-0.01

-0.04

Summary

0.09

0.10

0.17

-0.03

-0.05

-0.08

0.14

0.08

0.19

-0.03

-0.02

-0.05

Other

0.09

0.10

0.16

-0.01

-0.02

-0.03

0.15

0.07

0.18

-0.02

-0.01

-0.04

Unspecified

0.06

0.06

0.10

0.00

-0.01

-0.01

0.11

0.04

0.12

-0.02

0.00

-0.01

All assays

0.09

0.09

0.15

-0.01

-0.02

-0.03

0.15

0.07

0.18

-0.02

-0.01

-0.03

σ[μ(XT)]

            

Primary

0.02

0.04

0.05

0.02

0.04

0.06

0.03

0.03

0.05

0.03

0.03

0.06

Confirmatory

0.03

0.04

0.06

0.04

0.08

0.12

0.04

0.03

0.06

0.05

0.06

0.11

Summary

0.04

0.04

0.06

0.04

0.08

0.12

0.05

0.04

0.07

0.05

0.06

0.11

Other

0.04

0.07

0.09

0.02

0.04

0.06

0.05

0.05

0.09

0.03

0.04

0.07

Unspecified

0.01

0.01

0.02

0.02

0.01

0.02

0.02

0.01

0.02

0.02

0.01

0.03

All assays

0.03

0.04

0.06

0.03

0.06

0.09

0.04

0.03

0.06

0.04

0.05

0.09

μ[σ(XT)]

            

Primary

0.00

0.01

0.01

0.00

0.00

0.01

0.01

0.01

0.01

0.00

0.00

0.01

Confirmatory

0.01

0.01

0.02

0.01

0.01

0.01

0.01

0.01

0.02

0.01

0.01

0.01

Summary

0.02

0.04

0.06

0.02

0.03

0.04

0.03

0.03

0.06

0.03

0.03

0.05

Other

0.01

0.01

0.01

0.00

0.01

0.01

0.01

0.01

0.01

0.01

0.01

0.01

Unspecified

0.01

0.01

0.01

0.01

0.00

0.01

0.01

0.01

0.01

0.01

0.00

0.01

All assays

0.01

0.01

0.02

0.01

0.01

0.01

0.01

0.01

0.02

0.01

0.01

0.01

σ[σ(XT)]

            

Primary

0.01

0.02

0.02

0.01

0.01

0.02

0.01

0.01

0.03

0.01

0.01

0.02

Confirmatory

0.01

0.02

0.03

0.01

0.02

0.03

0.02

0.02

0.04

0.01

0.02

0.03

Summary

0.03

0.05

0.08

0.02

0.04

0.07

0.04

0.04

0.08

0.03

0.04

0.07

Other

0.01

0.02

0.02

0.01

0.01

0.02

0.01

0.02

0.03

0.01

0.01

0.02

Unspecified

0.01

0.01

0.03

0.01

0.01

0.02

0.02

0.01

0.03

0.01

0.01

0.02

All assays

0.01

0.02

0.03

0.01

0.02

0.02

0.02

0.02

0.03

0.01

0.01

0.03

  1. The overall average and standard deviation of the AID-specific average and standard deviation of the similarity score differences between the multiple-conformer model and single-conformer model approaches. “All assays” corresponds to all assays irrespective of type. “Single”, “All”, and “Best” correspond to search scenarios “A”, “B”, and “E” in Table 1, respectively.