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...

Descripción completa

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

Internet

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

Ejemplares similares