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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