Activity landscape modeling is a method to find relationships between the chemical structure and biological activity of compound data sets. A number of quantitative and visual approaches have been introduced to obtain Structure-Activity relationships; however, these approaches often fall into disuse, sometimes due to difficulties on their implementation or due to their limited access. Herein we present Activity Landscape Plotter as the first freely available web-based tool to automatically generate Structure-Activity Similarity maps, and Dual Activity Difference maps. Depending on the user needs, structural similarity can be computed using different fingerprints and the plots can be color-coded by Structure-Activity Landscape Index, density of data points, the most active compound in each pair or similarity values. The user can export all the pairwise values as comma delimited files, for further analysis. Activity Landscape Plotter is freely accessible at https://unam-shiny-difacquim.shinyapps.io/ActLSmaps/.

Activity landscape plotter: An open web-based server to assess structure activity relationships

254th National Meeting (2017)

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