Rosén Josefin, Lövgren Anders, Kogej Thierry, Muresan Sorel, Gottfries Johan, Backlund Anders
Division of Pharmacognosy, Department of Medicinal Chemistry, Uppsala University, BMC Box 574, 75123 Uppsala, Sweden.
J Comput Aided Mol Des. 2009 Apr;23(4):253-9. doi: 10.1007/s10822-008-9255-y. Epub 2008 Dec 10.
Internet has become a central source for information, tools, and services facilitating the work for medicinal chemists and drug discoverers worldwide. In this paper we introduce a web-based public tool, ChemGPS-NP(Web) (http://chemgps.bmc.uu.se), for comprehensive chemical space navigation and exploration in terms of global mapping onto a consistent, eight dimensional map over structure derived physico-chemical characteristics. ChemGPS-NP(Web) can assist in compound selection and prioritization; property description and interpretation; cluster analysis and neighbourhood mapping; as well as comparison and characterization of large compound datasets. By using ChemGPS-NP(Web), researchers can analyze and compare chemical libraries in a consistent manner. In this study it is demonstrated how ChemGPS-NP(Web) can assist in interpreting results from two large datasets tested for activity in biological assays for pyruvate kinase and Bcl-2 family related protein interactions, respectively. Furthermore, a more than 30-year-old suggestion of "chemical similarity" between the natural pigments betalains and muscaflavins is tested.
互联网已成为信息、工具和服务的核心来源，助力全球药物化学家与药物研发人员开展工作。在本文中，我们介绍了一款基于网络的公共工具ChemGPS-NP(Web)（http://chemgps.bmc.uu.se），用于在基于结构衍生的物理化学特征的一致八维图谱上进行全面的化学空间导航与探索。ChemGPS-NP(Web)可协助化合物的选择与优先级排序；性质描述与解读；聚类分析与邻域映射；以及大型化合物数据集的比较与表征。通过使用ChemGPS-NP(Web)，研究人员能够以一致的方式分析和比较化学文库。在本研究中，展示了ChemGPS-NP(Web)如何协助解读分别针对丙酮酸激酶和Bcl-2家族相关蛋白相互作用在生物测定中测试的两个大型数据集的结果。此外，还检验了一项关于天然色素甜菜碱和蝇黄质之间“化学相似性”的30多年前的提议。
