Activity Landscape Plotter: A Web-Based Application for the Analysis of Structure–Activity Relationships
datasetposted on 24.02.2017 by Mariana González-Medina, Oscar Méndez-Lucio, José L. Medina-Franco
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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/.