利用历史代谢生物转化数据，通过 MetaPrint2D 和 Bioclipse 预测代谢部位。
Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse.
机构信息
Safety Assessment, AstraZeneca Research & Development, 43183 Mölndal, Sweden.
出版信息
BMC Bioinformatics. 2010 Jul 1;11:362. doi: 10.1186/1471-2105-11-362.
BACKGROUND
Predicting metabolic sites is important in the drug discovery process to aid in rapid compound optimisation. No interactive tool exists and most of the useful tools are quite expensive.
RESULTS
Here a fast and reliable method to analyse ligands and visualise potential metabolic sites is presented which is based on annotated metabolic data, described by circular fingerprints. The method is available via the graphical workbench Bioclipse, which is equipped with advanced features in cheminformatics.
CONCLUSIONS
Due to the speed of predictions (less than 50 ms per molecule), scientists can get real time decision support when editing chemical structures. Bioclipse is a rich client, which means that all calculations are performed on the local computer and do not require network connection. Bioclipse and MetaPrint2D are free for all users, released under open source licenses, and available from http://www.bioclipse.net.
背景
在药物发现过程中，预测代谢部位对于加速化合物优化非常重要。目前还没有交互式工具，而且大多数有用的工具都相当昂贵。
结果
本文提出了一种快速可靠的方法，用于分析配体并可视化潜在的代谢部位，该方法基于注释的代谢数据，由圆形指纹描述。该方法可通过图形工作台 Bioclipse 使用，Bioclipse 配备了化学信息学中的高级功能。
结论
由于预测速度很快（每个分子不到 50 毫秒），因此科学家在编辑化学结构时可以获得实时决策支持。Bioclipse 是一个富客户端，这意味着所有计算都在本地计算机上进行，不需要网络连接。Bioclipse 和 MetaPrint2D 对所有用户免费，它们基于开源许可证发布，并可从 http://www.bioclipse.net 获得。
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