School of Chemistry, Department of Pharmacy, Universidad Nacional Autónoma de México , Avenida Universidad 3000, Mexico City 04510, Mexico.
J Chem Inf Model. 2017 Mar 27;57(3):397-402. doi: 10.1021/acs.jcim.6b00776. Epub 2017 Mar 2.
Activity landscape modeling is a powerful method for the quantitative analysis of structure-activity relationships. This cheminformatics area is in continuous growth, and several quantitative and visual approaches are constantly being developed. However, these approaches often fall into disuse due to their limited access. Herein, we present Activity Landscape Plotter as the first freely available web-based tool to automatically analyze structure-activity relationships of compound data sets. Based on the concept of activity landscape modeling, the online service performs pairwise structure and activity relationships from an input data set supplied by the user. For visual analysis, Activity Landscape Plotter generates Structure-Activity Similarity and Dual-Activity Difference maps. The user can interactively navigate through the maps and export all the pairwise structure-activity information as comma delimited files. Activity Landscape Plotter is freely accessible at https://unam-shiny-difacquim.shinyapps.io/ActLSmaps /.
活性景观建模是定量分析结构-活性关系的一种强大方法。这个化学信息学领域正在不断发展，并且不断开发出几种定量和可视化方法。然而，由于这些方法的访问权限有限，它们往往会被弃用。在此，我们提出了 Activity Landscape Plotter，它是第一个免费的基于网络的工具，可以自动分析化合物数据集的结构-活性关系。基于活性景观建模的概念，在线服务从用户提供的输入数据集执行成对的结构和活性关系。对于可视化分析，Activity Landscape Plotter 生成结构-活性相似性和双重活性差异图。用户可以通过交互式地在地图上导航，并将所有成对的结构-活性信息导出为逗号分隔的文件。Activity Landscape Plotter 可在 https://unam-shiny-difacquim.shinyapps.io/ActLSmaps/ 免费访问。
