Table 1. Scaffold and Similarity Search Statisticsa.
| per
cell line |
|||
|---|---|---|---|
| MIN–MAX | AVG | TOTAL | |
| ASB Scaffolds | |||
| # shared ASB scaffolds | 7–40 | 18.8 | 99 |
| # targets | 30–119 | 73.7 | 232 |
| # cancer targets | 14–62 | 26.5 | 108 |
| cancer target rate (%) | 23.3–59.8 | 36.4 | 46.6 |
| BM Scaffolds | |||
| # shared BM scaffolds | 56–388 | 209.7 | 927 |
| # targets | 595–1030 | 925.1 | 1130 |
| # cancer targets | 197–303 | 275.9 | 330 |
| cancer target rate (%) | 29.0–34.0 | 30.0 | 29.2 |
| Similarity Search | |||
| # similar ChEMBL CPDs | 962–9465 | 4883 | 25 390 |
| # targets | 393–972 | 756.8 | 1249 |
| # cancer targets | 147–311 | 264.1 | 366 |
| cancer target rate (%) | 31.1–39.5 | 34.8 | 34.1 |
a
The table reports statistics for scaffold analysis and similarity searching. For ASB and BM scaffolds, ranges (MIN–MAX), averages (AVG), and total numbers (TOTAL) of scaffolds from screening hits and scaffolds that were shared with ChEMBL reference compounds, corresponding targets, and cancer targets are provided across all 73 cell lines. For similarity search calculations, ranges, averages, and total numbers are reported for similar compounds, all targets, and cancer targets.