Table 3 Median/Maximal Chemical Diversity Scores over all solved molecules: The DFPN* algorithm generates significantly higher CDSs than the MCTS could achieve. Additionally the data shows a slight advantage of the TP-model over the regular TP-model†in both algorithms
From: Generating diversity and securing completeness in algorithmic retrosynthesis
Search time [s] | DFPN* | \(\text {DFPN*}^{\dagger }\) | MCTS | \(\text {MCTS}^{\dagger }\) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
\(\text {q}_{25}\) | Median | \(\text {q}_{75}\) | \(\text {q}_{25}\) | Median | \(\text {q}_{75}\) | \(\text {q}_{25}\) | Median | \(\text {q}_{75}\) | \(\text {q}_{25}\) | Median | \(\text {q}_{75}\) | |
60 | 1.3 | 2.0 | 3.1 | 1.0 | 2.0 | 3.0 | 1.0 | 1.0 | 2.0 | 1.0 | 1.0 | 2.0 |
120 | 1.7 | 2.5 | 3.7 | 1.5 | 2.3 | 3.7 | 1.0 | 1.7 | 2.5 | 1.0 | 1.5 | 2.0 |
300 | 2.0 | 3.0 | 4.6 | 1.8 | 2.9 | 4.2 | 1.0 | 2.0 | 3.0 | 1.0 | 1.8 | 2.8 |
600 | 2.1 | 3.4 | 5.1 | 2.0 | 3.2 | 4.7 | 1.0 | 2.0 | 3.0 | 1.0 | 1.8 | 2.6 |
900 | 2.4 | 3.7 | 5.4 | 2.0 | 3.4 | 4.9 | 1.0 | 2.0 | 2.9 | 1.0 | 1.7 | 2.5 |
1200 | 2.5 | 3.8 | 5.6 | 2.2 | 3.5 | 5.0 | 1.0 | 1.8 | 2.8 | 1.0 | 1.7 | 2.5 |