ChemMaps.com 探索药物空间。
Exploring drug space with ChemMaps.com.
机构信息
Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, NC, USA.
Division of Intramural Research/Biostatistics and Computational Biology Branch.
出版信息
Bioinformatics. 2018 Nov 1;34(21):3773-3775. doi: 10.1093/bioinformatics/bty412.
MOTIVATION
Easily navigating chemical space has become more important due to the increasing size and diversity of publicly-accessible databases such as DrugBank, ChEMBL or Tox21. To do so, modelers typically rely on complex projection techniques using molecular descriptors computed for all the chemicals to be visualized. However, the multiple cheminformatics steps required to prepare, characterize, compute and explore those molecules, are technical, typically necessitate scripting skills, and thus represent a real obstacle for non-specialists.
RESULTS
We developed the ChemMaps.com webserver to easily browse, navigate and mine chemical space. The first version of ChemMaps.com features more than 8000 approved, in development, and rejected drugs, as well as over 47 000 environmental chemicals.
AVAILABILITY AND IMPLEMENTATION
The webserver is freely available at http://www.chemmaps.com.
动机
随着 DrugBank、ChEMBL 或 Tox21 等公开可用数据库的规模和多样性不断增加，轻松导航化学空间变得更加重要。为此，建模人员通常依赖于使用为所有要可视化的化学物质计算的分子描述符的复杂投影技术。然而，准备、表征、计算和探索这些分子所需的多个化学生信步骤很复杂，通常需要脚本技能，因此对于非专业人员来说是一个真正的障碍。
结果
我们开发了 ChemMaps.com 网络服务器，以便于浏览、导航和挖掘化学空间。ChemMaps.com 的第一个版本包含了 8000 多种已批准、正在开发中和已被拒绝的药物，以及超过 47000 种环境化学物质。
可用性和实现
该网络服务器可免费在 http://www.chemmaps.com 上获得。
Zotero 插件