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Table 1 Molecules sampled during training

From: Multiobjective de novo drug design with recurrent neural networks and nondominated sorting

IterationGenerated exampleValid
0LCtACFS5AF@t-rl(= sL#)False
100CN1C(=O)CCCNc2cccnc2N2CCN(C)3=OFalse
500CO1)C(= O)NC2CCN(CCN3[C@@H](C(=O)CCC4)c3c1CSC(= O)= C)C(= O)OFalse
1000CCCC=C(c1ccc(OCCCC(C)(C)C(=O)O)c(Sc2ccccc2)c1)C(=O)OTrue
10,000CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3ccccc3)C(= O)NTrue
100,000COc1ccccc1NC(= S)NC2CC(C)(C)Oc3ccc(F)cc23True