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Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials
Cocrystal engineering have been widely applied in pharmaceutical, chemistry and material fields. However, how to effectively choose coformer has been a challenging task on experiments. Here we develop a graph neural network (GNN) based deep learning framework to quickly predict formation of the cocr...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8511140/ https://www.ncbi.nlm.nih.gov/pubmed/34642333 http://dx.doi.org/10.1038/s41467-021-26226-7 |