Activity Landscape Plotter: A Web-Based Application for the Analysis of Structure–Activity Relationships

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/.