MacFrag: segmenting large-scale molecules to obtain diverse fragments with high qualities.
Bioinformatics
; 39(1)2023 01 01.
Article
en En
| MEDLINE
| ID: mdl-36637187
ABSTRACT
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 and introduced an efficient subgraphs extraction algorithm for rapid enumeration of the fragment space. The evaluation results with ChEMBL dataset exhibited that MacFrag was overall faster than BRICS implemented in RDKit and modified molBLOCKS. Meanwhile, the fragments acquired through MacFrag were more compliant with the 'Rule of Three'. AVAILABILITY AND IMPLEMENTATION https//github.com/yydiao1025/MacFrag. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
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Bases de datos:
MEDLINE
Asunto principal:
Algoritmos
/
Programas Informáticos
Idioma:
En
Revista:
Bioinformatics
Asunto de la revista:
INFORMATICA MEDICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
China