Abstract
The chemical structures of biomolecules, whether naturally occurring or synthetic, are composed of functionally important building blocks. Given a set of small molecules - for example, those known to bind a particular protein - computationally decomposing them into chemically meaningful fragments can help elucidate their functional properties, and may be useful for designing novel compounds with similar properties. Here we introduce molBLOCKS, a suite of programs for breaking down sets of small molecules into fragments according to a predefined set of chemical rules, clustering the resulting fragments, and uncovering statistically enriched fragments. Among other applications, our software should be a great aid in large-scale chemical analysis of ligands binding specific targets of interest.
Original language | English (US) |
---|---|
Pages (from-to) | 2081-2083 |
Number of pages | 3 |
Journal | Bioinformatics |
Volume | 30 |
Issue number | 14 |
DOIs | |
State | Published - Jul 15 2014 |
All Science Journal Classification (ASJC) codes
- Statistics and Probability
- Biochemistry
- Molecular Biology
- Computer Science Applications
- Computational Theory and Mathematics
- Computational Mathematics