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Table 4 Study of the impact of the secondary actions on the efficiency of EvoMol on the Guacamol rediscovery benchmarks

From: EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Rediscovery benchmark

Primary actions

All actions

Success rate

Eval. (\(\times 10^6\))

Success rate

Eval. (\(\times 10^6\))

Celecoxib

0.0

–

0.9

0.37

Troglitazone

0.7

2.32

1.0

0.50

Thiotixene

0.4

11.1

0.4

0.81

  1. The success rate is evaluated on 10 executions, considering a success when the target molecule is exactly found. The reported numbers of evaluations (in millions) is the mean of the successful executions
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Journal of Cheminformatics

ISSN: 1758-2946

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