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...
Main Authors: | Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen |
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Format: | Article |
Language: | English |
Published: |
BMC
2023-02-01
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Series: | Journal of Cheminformatics |
Subjects: | |
Online Access: | https://doi.org/10.1186/s13321-023-00694-z |
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