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Table 1 Numbers of attempts and valid molecules for generating 100 molecules whose five properties are the same with those of Aspirin, Tamiflu, Lenalidomide, Rivaroxaban, and Pregabalin

From: Molecular generative model based on conditional variational autoencoder for de novo molecular design

  Condition Random
  Attempts Number of valid molecules Success rate (100/attempts, %) Attempts Number of valid molecules Success rate (100/attempts, %)
Aspirin 28,840 32,567 0.34 758,199 711,660 0.014
Tamiflu 15,960 34,696 0.62 798,183 741,960 0.013
Lenalidomide 50,200 89,230 0.19 865,695 822,060 0.012
Rivaroxaban 92,620 47,574 0.11 866,205 817,800 0.012
Pregabalin 77,680 84,371 0.13 782,010 723,360 0.014