Fusing 2D and 3D molecular graphs as unambiguous molecular descriptors for conformational and chiral stereoisomers

The rapid progress of machine learning (ML) in predicting molecular properties enables high-precision predictions being routinely achieved. However, many ML models, such as conventional molecular graph, cannot differentiate stereoisomers of certain types, particularly conformational and chiral ones...

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Detalles Bibliográficos
Autores principales: Du, Wenjie, Yang, Xiaoting, Wu, Di, Ma, FenFen, Zhang, Baicheng, Bao, Chaochao, Huo, Yaoyuan, Jiang, Jun, Chen, Xin, Wang, Yang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2022
Materias:
Problem Solving Protocol
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9851338/
https://www.ncbi.nlm.nih.gov/pubmed/36528804
http://dx.doi.org/10.1093/bib/bbac560

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