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 |