MacFrag: segmenting large-scale molecules to obtain diverse fragments with high qualities

SUMMARY: Construction of high-quality fragment libraries by segmenting organic compounds is an important part of the drug discovery paradigm. This article presents a new method, MacFrag, for efficient molecule fragmentation. MacFrag utilized a modified version of BRICS rules to break chemical bonds...

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Detalles Bibliográficos
Autores principales: Diao, Yanyan, Hu, Feng, Shen, Zihao, Li, Honglin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2023
Materias:
Applications Note
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9872447/
https://www.ncbi.nlm.nih.gov/pubmed/36637187
http://dx.doi.org/10.1093/bioinformatics/btad012

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9872447/
https://www.ncbi.nlm.nih.gov/pubmed/36637187
http://dx.doi.org/10.1093/bioinformatics/btad012

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