Table 5 Percentage match measured as continuous Tanimoto (Tan; Eq. 1) or Jensen-Shannon Divergence (JSD; Eq. 2) between the distributions of the training space and generated compounds at early (10k) and late stage (2M) generation
From: GEN: highly efficient SMILES explorer using autodidactic generative examination networks
Tan 10k | Tan 2M | JSD 10k | JSD 2M | |
|---|---|---|---|---|
Size: | ||||
SMILES length | 94.1 ± 0.4 | 84.6 ± 0.1 | 0.170 ± 0.004 | 0.252 ± 0.000 |
Heavy atom count (HAC) | 98.8 ± 0.2 | 94.1 ± 0.1 | 0.058 ± 0.004 | 0.142 ± 0.000 |
Molecular Weight (MW) | 97.4 ± 0.2 | 92.7 ± 0.1 | 0.124 ± 0.002 | 0.187 ± 0.000 |
Polarity: | ||||
logP | 99.6 ± 0.0 | 99.1 ± 0.0 | 0.042 ± 0.002 | 0.055 ± 0.001 |
TPSA | 99.6 ± 0.1 | 95.7 ± 0.1 | 0.044 ± 0.001 | 0.097 ± 0.000 |
Topology: | ||||
Rotatable bond count | 99.5 ± 0.1 | 96.5 ± 0.0 | 0.042 ± 0.002 | 0.099 ± 0.001 |
Fraction cyclic | 99.2 ± 0.2 | 95.6 ± 0.1 | 0.051 ± 0.002 | 0.106 ± 0.000 |
Fraction conjugated | 99.6 ± 0.1 | 99.7 ± 0.1 | 0.047 ± 0.003 | 0.084 ± 0.000 |
Fraction aromatic | 99.7 ± 0.1 | 99.5 ± 0.1 | 0.060 ± 0.002 | 0.109 ± 0.001 |
Composition: | ||||
Fraction carbon | 98.6 ± 0.2 | 97.0 ± 0.0 | 0.061 ± 0.003 | 0.106 ± 0.000 |
Fraction nitrogen | 99.6 ± 0.2 | 96.1 ± 0.1 | 0.097 ± 0.004 | 0.132 ± 0.000 |
Fraction oxygen | 99.4 ± 0.1 | 99.4 ± 0.1 | 0.050 ± 0.003 | 0.058 ± 0.001 |