UnCorrupt SMILES: a novel approach to de novo design

UnCorrupt SMILES: a novel approach to de novo design

Abstract Generative deep learning models have emerged as a powerful approach for de novo drug design as they aid researchers in finding new molecules with desired properties. Despite continuous improvements in the field, a subset of the outputs that sequence-based de novo generators produce cannot b...

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Bibliographic Details
Main Authors: Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen
Format: Article
Language:English
Published: BMC 2023-02-01
Series:Journal of Cheminformatics
Subjects:
SMILES correction
Invalid SMILES
Molecular transformer
De novo drug design
Analog generation
Online Access:https://doi.org/10.1186/s13321-023-00696-x

Internet

https://doi.org/10.1186/s13321-023-00696-x

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