Table 4 Evaluation of models performing the bioisosteric substitution
From: Mol-CycleGAN: a generative model for molecular optimization
Single step | 10 intermediate steps | |||
|---|---|---|---|---|
\(X \rightarrow G(X)\) | \(Y \rightarrow F(Y)\) | \(X \rightarrow G(X)\) | \(Y \rightarrow F(Y)\) | |
Success rate | 0.216 | 0.450 | 0.514 | 0.776 |
Diversity | 0.998 | 0.996 | 0.998 | 1.000 |
Non-identity | 1.000 | 1.000 | 0.596 | 0.816 |