ArticleJournal of cheminformatics2016
Consensus Diversity Plots: a global diversity analysis of chemical libraries.
Article in Journal of cheminformatics, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
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Who cites it
37 citing papers in PubMed.
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- Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database.Journal of chemical information and modeling · 2025Article
- Evaluating the Diversity and Target Addressability of DELs using Scaffold Analysis and Machine Learning.ACS medicinal chemistry letters · 2025Article
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- De Novo Design of Inhibitors of DNA Methyltransferase 1: A Critical Comparison of Ligand- and Structure-Based Approaches.Biomolecules · 2024Article
- Dataset of drugs, their molecular scaffolds and medical indications with interactive visualization.Data in brief · 2024Article
- Navigating the Chemical Space of ENR Inhibitors: A Comprehensive Analysis.Antibiotics (Basel, Switzerland) · 2024Article
- PeruNPDB: the Peruvian Natural Products Database for in silico drug screening.Scientific reports · 2023Article
- On the Best Way to Cluster NCI-60 Molecules.Biomolecules · 2023Article
- Scaffold and Structural Diversity of the Secondary Metabolite Space of Medicinal Fungi.ACS omega · 2023Article
- Chemical Multiverse: An Expanded View of Chemical Space.Molecular informatics · 2022Review
- Progress and Impact of Latin American Natural Product Databases.Biomolecules · 2022Review
- Graph-Based Feature Selection Approach for Molecular Activity Prediction.Journal of chemical information and modeling · 2022Article
- Cheminformatics analysis of molecular datasets of transcription factors associated with quorum sensing inRSC advances · 2022Article
- Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization.Journal of cheminformatics · 2021Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundMeasuring the structural diversity of compound databases is relevant in drug discovery and many other areas of chemistry. Since molecular diversity depends on molecular representation, comprehensive chemoinformatic analysis of the diversity of libraries uses multiple criteria. For instance, the diversity of the molecular libraries is typically evaluated employing molecular scaffolds, structural fingerprints, and physicochemical properties. However, the assessment with each criterion is analyzed independently and it is not straightforward to provide an evaluation of the "global diversity".
resultsHerein the Consensus Diversity Plot (CDP) is proposed as a novel method to represent in low dimensions the diversity of chemical libraries considering simultaneously multiple molecular representations. We illustrate the application of CDPs to classify eight compound data sets and two subsets with different sizes and compositions using molecular scaffolds, structural fingerprints, and physicochemical properties.
conclusionsCDPs are general data mining tools that represent in two-dimensions the global diversity of compound data sets using multiple metrics. These plots can be constructed using single or combined measures of diversity. An online version of the CDPs is freely available at: https://consensusdiversityplots-difacquim-unam.shinyapps.io/RscriptsCDPlots/.Graphical AbstractConsensus Diversity Plot is a novel data mining tool that represents in two-dimensions the global diversity of compound data sets using multiple metrics.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.