RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction

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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Bibliographic Details
Main Authors: Chaochao Yan, Peilin Zhao, Chan Lu, Yang Yu, Junzhou Huang
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Biomolecules
Subjects:
drug discovery
retrosynthesis
reaction template
machine learning
recurrent neural network
and graph neural network
Online Access:https://www.mdpi.com/2218-273X/12/9/1325

Internet

https://www.mdpi.com/2218-273X/12/9/1325

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