ChemGPS-NP: Tuned for navigation in biologically relevant chemical space
ChemGPS-NP: Tuned for navigation in biologically relevant chemical space
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DOI：
10.1021/np070002y
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发表时间：
2007-05-01
影响因子：
5.1
通讯作者：
Backlund, Anders
中科院分区：
文献类型：
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作者：
Larsson, Josefin;Gottfries, Johan;Backlund, Anders
天然化合物是由自然进化选择和预先验证的，表现出独特的化学多样性和相应的生物活性多样性。这些特点使它们对化学生物学的研究和制药行业开发新的线索非常感兴趣。对于发现新的生物活性化合物来说，最重要的是识别和绘制相应的生物相关化学空间。要做到这一点，首要的关键是对天然产品化学空间的覆盖。在这里，我们介绍ChemGPS-NP，这是一种新的工具，专门用于处理天然产品研究中遇到的化学多样性，而不是以前的工具，专注于更受限制的类药物化学空间。其目的是提供一个框架，使化合物的分类和比较更加有效和严格，识别与特定生物活动有关的化学空间的体积，并跟踪由于生物合成中的进化特征和修饰等引起的化学性质的变化。可以发现从结构数据中无法直接辨别的物理化学性质，使选择更加有效，并增加在筛选天然化合物和类似物时产生命中的可能性。
Natural compounds are evolutionary selected and prevalidated by Nature, displaying a unique chemical diversity and a corresponding diversity of biological activities. These features make them highly interesting for studies of chemical biology, and in the pharmaceutical industry for development of new leads. Of utmost importance, for the discovery of new biologically active compounds, is the identification and charting of the corresponding biologically relevant chemical space. The primary key to this is the coverage of the natural products' chemical space. Here we introduce ChemGPS-NP, a new tool tuned for handling the chemical diversity encountered in natural products research, in contrast to previous tools focused on the much more restricted drug-like chemical space. The aim is to provide a framework for making compound classification and comparison more efficient and stringent, to identify volumes of chemical space related to particular biological activities, and to track changes in chemical properties due to, for example, evolutionary traits and modifications in biosynthesis. Physical-chemical properties not directly discernible from structural data can be discovered, making selection more efficient and increasing the probability of hit generation when screening natural compounds and analogues.