ArticleJournal of chemical information and modeling2020
ZINC20-A Free Ultralarge-Scale Chemical Database for Ligand Discovery.
Article in Journal of chemical information and modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 456 papers.
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Who cites it
456 citing papers in PubMed.
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- An interpretable framework applying protein words to predict protein-small molecule complementary pairing rules.Chemical science · 2026Article
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- SMILES2Docking: An Open-Source Desktop Workflow for Ligand Ionization, Stereochemistry-Aware Preparation and Semi-Empirical 3D Refinement.Molecular informatics · 2026Article
- Integrated bioinformatics and molecular docking identify novel key genes, pathways, and potential candidate drugs in papillary thyroid carcinoma.Journal, genetic engineering & biotechnology · 2026Article
- AI-enhanced adaptive virtual screening of large libraries for ligand discovery.Nature biotechnology · 2026Article
- Ligand‑Based Virtual Screening Discovery of Thienopyrimidinone Derivatives as Allosteric nSMase2 Modulators and Antivirals Against West Nile Virus.ChemMedChem · 2026Article
- Telmisartan Repurposing Targets Novel Biomarkers for Precision Colorectal Cancer Therapy.Pharmaceutics · 2026Article
- Identification and Validation of a Novel WNK2 Inhibitor: A New Genetically Informed Target for Osteoarthritis Drug Development.ACS omega · 2026Article
396 more citing papers are in PubMed but not listed here.
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Authors and funding
9 authors.
Funding
Abstract
Identifying and purchasing new small molecules to test in biological assays are enabling for ligand discovery, but as purchasable chemical space continues to grow into the tens of billions based on inexpensive make-on-demand compounds, simply searching this space becomes a major challenge. We have therefore developed ZINC20, a new version of ZINC with two major new features: billions of new molecules and new methods to search them. As a fully enumerated database, ZINC can be searched precisely using explicit atomic-level graph-based methods, such as SmallWorld for similarity and Arthor for pattern and substructure search, as well as 3D methods such as docking. Analysis of the new make-on-demand compound sets by these and related tools reveals startling features. For instance, over 97% of the core Bemis-Murcko scaffolds in make-on-demand libraries are unavailable from "in-stock" collections. Correspondingly, the number of new Bemis-Murcko scaffolds is rising almost as a linear fraction of the elaborated molecules. Thus, an 88-fold increase in the number of molecules in the make-on-demand versus the in-stock sets is built upon a 16-fold increase in the number of Bemis-Murcko scaffolds. The make-on-demand library is also more structurally diverse than physical libraries, with a massive increase in disc- and sphere-like shaped molecules. The new system is freely available at zinc20.docking.org.
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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.