Table 3 The generated six most bioactive molecules. 1, 2 and 3 existed in test set
From: QBMG: quasi-biogenic molecule generator with deep recurrent neural network
No. | Structure | ChEMBL ID | IC50(nM) | Targets |
|---|---|---|---|---|
1 |
| CHEMBL65 | 0.004–1.4 | P388; Plasmodium falciparum; CCRF-CEM; Jurkat; |
2 |
| CHEMBL489140 | 2–10 | PBMC |
3 |
| CHEMBL2420226 | ~ 7 | PBMC |
4 |
| CHEMBL815 | 2.25–7 | Prostanoid FP receptor |
5 |
| CHEMBL2042018 | 5.2–6.2 | Neurokinin 1 receptor |
6 |
| CHEMBL226036 | 9.2 | Human herpesvirus 4 |
