Table 3 Comparison between ROCS and AR-0.73 hit lists when using reduced similarity thresholds for AR-0.73
From: Fast 3D shape screening of large chemical databases through alignment-recycling
Compound hit list category | ROCS/AR-0.73 Threshold | |||
|---|---|---|---|---|
| Â | Â | 0.75/0.740 | 0.80/0.792 | 0.85/0.844 |
Hits found by both methods | 86.8% | 83.9% | 81.5% | |
Hits missed by AR-0.73 | No common reference | 0.2% | 0.0% | 0.0% |
| Â | With common reference | 6.7% | 7.3% | 10.1% |
Hits missed by ROCS | Threshold related a | 5.7% | 7.5% | 6.1% |
| Â | Real miss | 0.6% | 1.2% | 2.3% |