Fusing 2D and 3D molecular graphs as unambiguous molecular descriptors for conformational and chiral...
Fusing 2D and 3D molecular graphs as unambiguous molecular descriptors for conformational and chiral stereoisomers
About this item
Full title
Author / Creator
Du, Wenjie , Yang, Xiaoting , Wu, Di , Ma, FenFen , Zhang, Baicheng , Bao, Chaochao , Huo, Yaoyuan , Jiang, Jun , Chen, Xin and Wang, Yang
Publisher
England: Oxford University Press
Journal title
Language
English
Formats
Publication information
Publisher
England: Oxford University Press
Subjects
More information
Scope and Contents
Contents
Abstract
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 that share the same bonding connectivi...
Alternative Titles
Full title
Fusing 2D and 3D molecular graphs as unambiguous molecular descriptors for conformational and chiral stereoisomers
Authors, Artists and Contributors
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Primary Identifiers
Record Identifier
TN_cdi_proquest_miscellaneous_2755580210
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_miscellaneous_2755580210
Other Identifiers
ISSN
1467-5463,1477-4054
E-ISSN
1477-4054
DOI
10.1093/bib/bbac560
