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Fig. 4 | Journal of Cheminformatics

Fig. 4

From: Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design

Fig. 4

Generated synthesizable and potentially active molecules using in-house synthesizability scores. Evaluation of 100,000 molecules generated per selected QSAR model and CASP-based synthesizability score combination. “Solved” denotes the successful identification of a synthesis route for a particular molecule with the respective building blocks (in-house Led3 and Zinc), while “Active” is measured by the QSAR model with a probability threshold of greater than 0.8

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Journal of Cheminformatics

ISSN: 1758-2946

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