ReviewACS chemical neuroscience2012
Exploring chemical space for drug discovery using the chemical universe database.
Review in ACS chemical neuroscience, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 84 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
84 citing papers in PubMed.
- SpecTUS: Spectral Translator for Unknown Structures Annotation from EI-MS Spectra.Analytical chemistry · 2026Article
- From data to scent: validating an ensemble AI model that predicts novel insect odourant interactions.Journal of molecular modeling · 2026Article
- A Regioselective Approach to Accessing Trisubstituted Pyrrolo[2,3-d][1,2,3]triazoles via an Orthogonal Protection Strategy.Molecules (Basel, Switzerland) · 2026Article
- Bridging quantum mechanics to liquid properties via a universal organic force field.Nature communications · 2026Article
- Quantifying conformational diversity in protein-ligand ensembles for structure-based virtual screening.Journal of computer-aided molecular design · 2026Article
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Exploring and expanding the chemical multiverse of peptides.Chemical science · 2026Review
- Fused 3D boron heterocyclesChemical science · 2026Article
- SGEDiff: a subgraph-enriched diffusion model for structure-based 3D molecular generation.Journal of cheminformatics · 2025Article
- MakingInternational journal of pharmaceutics: X · 2025Article
- Diffusion Models at the Drug Discovery Frontier: A Review on Generating Small Molecules Versus Therapeutic Peptides.Biology · 2025Review
- Target-aware 3D molecular generation based on guided equivariant diffusion.Nature communications · 2025Article
- Cu/ZnO@GO promoted green synthesis of novel dipyridopyrimidines: evaluation of biological activity and theoretical study of the mechanism using a DFT method.RSC advances · 2025Article
- Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design.Journal of chemical information and modeling · 2025Article
- MHNfs: Prompting In-Context Bioactivity Predictions for Low-Data Drug Discovery.Journal of chemical information and modeling · 2025Article
- From Patterns to Pills: How Informatics Is Shaping Medicinal Chemistry.Pharmaceutics · 2025Article
- Data-driven parametrization of molecular mechanics force fields for expansive chemical space coverage.Chemical science · 2025Article
- Leveraging molecular graphs for natural product classification.Computational and structural biotechnology journal · 2025Article
- Transforming monosaccharides: Recent advances in rare sugar production and future exploration.BBA advances · 2025Article
- Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State Modeling.Journal of chemical information and modeling · 2024Article
24 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Herein we review our recent efforts in searching for bioactive ligands by enumeration and virtual screening of the unknown chemical space of small molecules. Enumeration from first principles shows that almost all small molecules (>99.9%) have never been synthesized and are still available to be prepared and tested. We discuss open access sources of molecules, the classification and representation of chemical space using molecular quantum numbers (MQN), its exhaustive enumeration in form of the chemical universe generated databases (GDB), and examples of using these databases for prospective drug discovery. MQN-searchable GDB, PubChem, and DrugBank are freely accessible at www.gdb.unibe.ch.
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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.