There is a major interest in selecting structurally diverse databases for screening programs and the construction of combinatorial libraries. However, since the term diverse depends on the criteria and methods employed to study each database, multiple diversity analyses are performed. For instance, the diversity of molecular libraries is typically evaluated by the content of different molecular scaffolds, structural fingerprints, and physicochemical properties. If these methods are analyzed independently, the results cannot provide a straightforward evaluation of the “global diversity” of the databases. Therefore, Consensus Diversity Plots (CDPs) are proposed as a new method to visualize in low dimensions the diversity of chemical libraries, of different size and composition, considering simultaneously multiple diversity metrics. Figure 1 shows the CDPs platform, freely available at: https://consensusdiversityplots-difacquim-unam.shinyapps.io/RscriptsCDPlots/

Consensus diversity plots: A free online web-server to analyze the global diversity of molecular data sets

254th National Meeting (2017)

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