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