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Table 8 Comparison of the chemist score over the top 10 molecules for each generation.

From: Integrating synthetic accessibility with AI-based generative drug design

Synthetic contsraint

Chemist score

Std chemists score

None

0

0

SCscore

0.58

0.20

RAscore

0.61

0.20

SAscore

0.63

0.15

RScore1mn

0.63

0.16

RSPred

0.63

0.16

  1. The chemist score for a molecule is the average of labels 0/1 given by 7 chemists to assess the synthetic accessibility. The first column indicates which synthetic accessibility constraint was used in this generation. The last column show the standard deviation of the scores given by the chemists
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Journal of Cheminformatics

ISSN: 1758-2946

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