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DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning
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 approaches h...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9940339/ https://www.ncbi.nlm.nih.gov/pubmed/36803659 http://dx.doi.org/10.1186/s13321-023-00694-z |