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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Oxford University Press
2023
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| Materias: | |
| 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 |