Lewis-Sigler Institute for Integrative Genomics and Department of Computer Science, Princeton University, Princeton, NJ 08544, USA.
Lewis-Sigler Institute for Integrative Genomics and Department of Computer Science, Princeton University, Princeton, NJ 08544, USALewis-Sigler Institute for Integrative Genomics and Department of Computer Science, Princeton University, Princeton, NJ 08544, USA.
Bioinformatics. 2014 Jul 15;30(14):2081-3. doi: 10.1093/bioinformatics/btu173. Epub 2014 Mar 28.
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.
molBLOCKS is available as GPL C++ source code at http://compbio.cs.princeton.edu/molblocks.
生物分子的化学结构，无论是天然存在的还是合成的，都是由具有重要功能的结构单元组成的。给定一组小分子——例如，已知与特定蛋白质结合的那些小分子——通过计算将它们分解为具有化学意义的片段，可以帮助阐明它们的功能特性，并且可能有助于设计具有类似性质的新型化合物。在这里，我们介绍了 molBLOCKS，这是一组根据预定义的化学规则将小分子分解成片段的程序，对生成的片段进行聚类，并揭示统计上丰富的片段。在其他应用中，我们的软件应该可以极大地帮助大规模分析与特定感兴趣的靶标结合的配体。
molBLOCKS 作为 GPL C++ 源代码在 http://compbio.cs.princeton.edu/molblocks 上提供。
