ArticleJournal of chemical information and modeling2025
Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space.
Article in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
11 citing papers in PubMed.
- Efficient visualization of chemical space.Chemical science · 2026Article
- Undersampling Techniques for Nonlinear Chemical Space Visualization.Molecular informatics · 2026Article
- CRUSH-Cleavage Rules Using SMIRKS Heuristics: an enhanced molecular fragmentation algorithm.Journal of cheminformatics · 2026Article
- The (r)evolution of chemical space and molecular modeling: a time-resolved perspective.Journal of computer-aided molecular design · 2026Review
- ChemBang: Expanding the Chemical Space Around Small Molecules.Molecular informatics · 2026Article
- Interpretable and Scalable Similarity Metrics for DNA-Encoded Library Design Using Generative Topographic Mapping.Molecular informatics · 2026Article
- Exploration of Novel Chemical Spaces to Discover JAK1 Inhibitors: An Ensemble Docking-Guided Deep Learning Approach.ACS omega · 2026Article
- Exploring and expanding the chemical multiverse of peptides.Chemical science · 2026Review
- Optimizing skin sensitization prediction across activity cliffs: a comparative analysis of K-nearest neighbours vs random Forest.Frontiers in toxicology · 2026Article
- Representative Random Sampling of Chemical Space.Journal of chemical theory and computation · 2025Article
- Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery.Journal of chemical information and modeling · 2025Article
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Authors and funding
6 authors.
Funding
Abstract
It is well-known that the number of compounds (both synthesized and theoretical ones) is rapidly increasing. Hence, it would be obvious to affirm that the chemical space is expanding. However, is the chemical diversity of compound libraries growing? In this study, we approach this question by quantitatively assessing the time evolution of chemical libraries in terms of chemical diversity as measured with molecular fingerprints. To tackle this task, we employed innovative cheminformatics methods to assess the progress over time of the chemical diversity of compound libraries available in the public domain. Using the iSIM and the BitBIRCH clustering algorithm, we conclude that, based on the fingerprints used to represent the chemical structures, only an increasing number of molecules cannot be directly translated to diversity for the analyzed libraries. With these tools, we have identified what releases contributed to the diversity of the library and the zones they did. More importantly, the proposed pipeline can be applied to study the evolution of any chemical library and to assess how they are covering the chemical space.
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Registered trials
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.