Integrating synthetic accessibility with AI-based generative drug design

Integrating synthetic accessibility with AI-based generative drug design

Abstract Generative models are frequently used for de novo design in drug discovery projects to propose new molecules. However, the question of whether or not the generated molecules can be synthesized is not systematically taken into account during generation, even though being able to synthesize t...

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Bibliographic Details
Main Authors: Maud Parrot, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Brian Ross Atwood, Robin Fourcade, Yann Gaston-Mathé, Nicolas Do Huu, Quentin Perron
Format: Article
Language:English
Published: BMC 2023-09-01
Series:Journal of Cheminformatics
Subjects:
In-silico synthesizability
Retrosynthesis artificial intelligence
machine learning
In silico molecular generation
Online Access:https://doi.org/10.1186/s13321-023-00742-8

Internet

https://doi.org/10.1186/s13321-023-00742-8

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