Dataset Information
MacFrag: segmenting large-scale molecules to obtain diverse fragments with high qualities.
Ontology highlight
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.
SUBMITTER: Diao Y
PROVIDER: S-EPMC9872447 | biostudies-literature | 2023 Jan
REPOSITORIES: biostudies-literature
Publications
MacFrag: segmenting large-scale molecules to obtain diverse fragments with high qualities.
Bioinformatics (Oxford, England) 20230101 1
<h4>Summary</h4>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 ...[more]
