Table 1. Six Benchmarks Used to Test the Performance of SynRoutea.
| Benchmark | OverallavgSascore | Top 30avgSascore | SMILESsolved bySynRoute |
|---|---|---|---|
| AiZynth | 2.80 | 3.66 | 86 |
| Bench 1 | 3.12 | 4.31 | 77 |
| Bench 2 | 3.08 | 4.46 | 87 |
| Bench 3 | 2.99 | 4.25 | 78 |
| Bench 4 | 3.02 | 4.08 | 79 |
| Bench 5 | 2.85 | 3.80 | 90 |
| Avg | 2.97 | 4.09 | 82.8 |
a
Each benchmark had 100 SMILES selected randomly from the ChEMBL database. The number of SMILES solved by SynRoute shown on the right most column is from the best-first reaction expansion algorithm, used in the current implementation of SynRoute, using a maximum of 50K generated reactions (see Supporting Information Table S1 for the detailed timing of each benchmark).