TeroKit: A Database-Driven Web Server for Terpenome Research
TeroKit: A Database-Driven Web Server for Terpenome Research
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TeroKit：用于萜烯组研究的数据库驱动的 Web 服务器
DOI：
10.1021/acs.jcim.0c00141
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发表时间：
2020-04-27
影响因子：
5.6
通讯作者：
Wu, Ruibo
中科院分区：
文献类型：
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作者：
Zeng, Tao;Liu, Zhihong;Wu, Ruibo
天然产物是药物发现的主要来源，萜类化合物是天然产物中最大的家族。萜类化合物是指所有类萜化合物和类萜化合物衍生物，包括萜类化合物、甾体化合物及其衍生物。在此，旨在导航萜类化合物的化学和生物学空间，第一个致力于萜类化合物研究的综合数据库已经通过收集来自各种资源的超过110，000个萜类化合物分子，分布在14351个物种中，属于1109个科，并显示对1366个生物靶标的活性。每个萜烯组分子的许多化学上可用的信息或计算预测的性质被注释并集成到TeroKit（http：//terokit.qmclab.com/）中，作为学术使用的免费网络服务器。此外，一些实用的工具包，如目标分析和构象生成模块，也实现了促进萜类药物发现。
Natural products are the major resource of drug discovery, and terpenoids represent the largest family of natural products. Terpenome defines as all terpenoid-like and terpenoid-derived natural compounds, including the terpenoids, steroids and their derivatives. Herein, aiming to navigate the chemical and biological space of terpenome, the first comprehensive database dedicated to terpenome research has been developed by collecting over 110,000 terpenome molecules from various resources, distributing in 14351 species, belonging to 1109 families and showing activity against 1366 biological targets. Many publically available information or computationally predicted properties for each terpenome molecule are annotated and integrated into TeroKit (http://terokit.qmclab.com/), serving as free web-server for academic use. Moreover, several practical toolkits, such as target profiling and conformer generation modules, are also implemented to facilitate the drug discovery of terpenome.