ArticleACS medicinal chemistry letters2023
Relevance of the Trillion-Sized Chemical Space "eXplore" as a Source for Drug Discovery.
Article in ACS medicinal chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
What it found
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The trial behind it
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Who cites it
24 citing papers in PubMed.
- Deep Learning Protocols for Predicting Drug Mechanism of Action and Drug-Target Interactions.Methods in molecular biology (Clifton, N.J.) · 2027Article
- Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP.ACS central science · 2026Article
- Strategies for Identifying Molecules of Interest in Large Chemical Spaces.Journal of chemical information and modeling · 2026Article
- Circumventing the Synthesizability Problem in Generative Molecular Design.Journal of chemical information and modeling · 2026Article
- Minimal Computational Framework for Systematic Identification of Antimicrobial Targets.bioRxiv : the preprint server for biology · 2026Article
- Nested TMAPs to Visualize Billions of Molecules.Journal of chemical information and modeling · 2026Article
- LigGen-a GEN-AI based ligand generation approach for de-novo drug design.Scientific reports · 2026Article
- Circumventing the synthesizability problem in generative molecular design.bioRxiv : the preprint server for biology · 2026Article
- MolGAN-QRL: a hybrid framework for molecule generation using quantum-enhanced reinforcement learning.Journal of cheminformatics · 2026Article
- Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery.Journal of chemical information and modeling · 2025Article
- Generative AI for navigating synthesizable chemical space.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces.Journal of chemical information and modeling · 2025Article
- A View on Molecular Complexity from the GDB Chemical Space.Journal of chemical information and modeling · 2025Review
- Synthon-Based Strategies Exploiting Molecular Similarity and Protein-Ligand Interactions for Efficient Screening of Ultra-Large Chemical Libraries.Journal of chemical information and modeling · 2025Article
- Triazine Macrocycle Libraries: Synthesis, logD Prediction, and a Surprisingly Hydrophobic, Membrane-Permeable Diamine.ACS medicinal chemistry letters · 2025Article
- CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration.Molecular informatics · 2025Article
- Chemical space as a unifying theme for chemistry.Journal of cheminformatics · 2025Article
- ChemoDOTS: a web server to design chemistry-driven focused libraries.Nucleic acids research · 2024Article
- Synthesis of Complex Tetracyclic Fused Scaffolds Enabled by (3 + 2) Cycloaddition.Organic letters · 2024Article
- Structure-based virtual screening of unbiased and RNA-focused libraries to identify new ligands for the HCV IRES model system.RSC medicinal chemistry · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Within the past two decades, virtual combinatorial compound collections, so-called chemical spaces, became an important molecule source for pharmaceutical research all over the world. The emergence of compound vendor chemical spaces with rapidly growing numbers of molecules raises questions about their application suitability and the quality of the content. Here, we examine the composition of the recently published and, so far, biggest chemical space, "eXplore", which comprises approximately 2.8 trillion virtual product molecules. The utility of eXplore to retrieve interesting chemistry around approved drugs and common Bemis Murcko scaffolds has been assessed with several methods (FTrees, SpaceLight, SpaceMACS). Further, the overlap between several vendor chemical spaces and a physicochemical property distribution analysis has been performed. Despite the straightforward chemical reactions underlying its setup, eXplore is demonstrated to provide relevant and, most importantly, easily accessible molecules for drug discovery campaigns.
Identifiers
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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.