MacFrag: segmenting large-scale molecules to obtain diverse fragments with high qualities.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 36637187.
- Also identified by DOI 10.1093/bioinformatics/btad012 and PMC identifier 9872447.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
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'. https://github.com/yydiao1025/MacFrag. Supplementary data are available at Bioinformatics online.
Medical subject headings
- Software
- Algorithms