Single-Step Retrosynthesis Prediction Based on the Identification of Potential Disconnection Sites Using Molecular Substructure Fingerprints

The proper application of retrosynthesis to identify possible transformations for a given target compound requires a lot of chemistry knowledge and experience. However, because the complexity of this technique scales together with the complexity of the target, efficient application on compounds with...

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Veröffentlicht in:	Journal of chemical information and modeling 2021-02, Vol.61 (2), p.641-652
Hauptverfasser:	Hasic, Haris, Ishida, Takashi
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Artificial intelligence Chemical reactions Chemists Complexity Fingerprints Machine learning Machine Learning and Deep Learning Molecular structure Substructures
Online-Zugang:	Volltext
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