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Enhancing reaction-based de novo design using a multi-label reaction class recommender
Reaction-based de novo design refers to the in-silico generation of novel chemical structures by combining reagents using structural transformations derived from known reactions. The driver for using reaction-based transformations is to increase the likelihood of the designed molecules being synthet...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7293200/ https://www.ncbi.nlm.nih.gov/pubmed/32112286 http://dx.doi.org/10.1007/s10822-020-00300-6 |