DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

Abstract Rational drug design often starts from specific scaffolds to which side chains/substituents are added or modified due to the large drug-like chemical space available to search for novel drug-like molecules. With the rapid growth of deep learning in drug discovery, a variety of effective app...

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Bibliographic Details
Main Authors: Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen
Format: Article
Language:English
Published: BMC 2023-02-01
Series:Journal of Cheminformatics
Subjects:
Deep learning
Reinforcement learning
Policy gradient
Drug design
Transformer
Multi-objective optimization
Online Access:https://doi.org/10.1186/s13321-023-00694-z

Internet

https://doi.org/10.1186/s13321-023-00694-z

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