Highly accurate and large-scale collision cross sections prediction with graph neural networks

The collision cross section (CCS) values derived from ion mobility spectrometry can be used to improve the accuracy of compound identification. Here, we have developed the Structure included graph merging with adduct method for CCS prediction (SigmaCCS) based on graph neural networks using 3D confor...

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Detalles Bibliográficos
Autores principales: Guo, Renfeng, Zhang, Youjia, Liao, Yuxuan, Yang, Qiong, Xie, Ting, Fan, Xiaqiong, Lin, Zhonglong, Chen, Yi, Lu, Hongmei, Zhang, Zhimin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10319785/
https://www.ncbi.nlm.nih.gov/pubmed/37402835
http://dx.doi.org/10.1038/s42004-023-00939-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10319785/
https://www.ncbi.nlm.nih.gov/pubmed/37402835
http://dx.doi.org/10.1038/s42004-023-00939-w

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