From: A de novo molecular generation method using latent vector based generative adversarial network
Dataset | Arch. | Valid (%) | Unique (%) | Novel (%) | Active (%) | Recovered actives/total actives (%) | Recovered neighbors |
---|---|---|---|---|---|---|---|
EGFR | GAN | 86 | 56 | 97 | 71 | 5.26 | 196 |
RNN | 96 | 46 | 95 | 65 | 7.74 | 238 | |
HTR1A | GAN | 86 | 66 | 95 | 71 | 5.05 | 284 |
RNN | 96 | 50 | 90 | 81 | 7.28 | 384 | |
S1PR1 | GAN | 89 | 31 | 98 | 44 | 0.93 | 24 |
RNN | 97 | 35 | 97 | 65 | 3.72 | 43 |