RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction

The main target of retrosynthesis is to recursively decompose desired molecules into available building blocks. Existing template-based retrosynthesis methods follow a template selection stereotype and suffer from limited training templates, which prevents them from discovering novel reactions. To o...

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Hlavní autoři:	Chaochao Yan, Peilin Zhao, Chan Lu, Yang Yu, Junzhou Huang
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2022-09-01
Edice:	Biomolecules
Témata:	drug discovery retrosynthesis reaction template machine learning recurrent neural network and graph neural network
On-line přístup:	https://www.mdpi.com/2218-273X/12/9/1325
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