ArticleNature2019
Ultra-large library docking for discovering new chemotypes.
Article in Nature, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 457 papers.
What it found
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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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
457 citing papers in PubMed.
- Drug-likeness prioritised selection identifies anti-Journal of enzyme inhibition and medicinal chemistry · 2026Article
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- A critical appraisal of structure-based virtual screening, binding free energy methods, and AI-driven molecular design across the evolving computational landscape of drug discovery.Journal of computer-aided molecular design · 2026Review
- Physical priors improve performance of structure-based binding affinity models.bioRxiv : the preprint server for biology · 2026Article
- Article
- Docking-based virtual screening: Past, present, and future.Biophysical journal · 2026Review
- Is AI Capable of Real-World Drug Discovery?Journal of chemical information and modeling · 2026Article
- Robots and Minimal, Physics-Informed Features: A Hybrid Framework for Enzyme Catalysis.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Docking-score landscapes shape active-learning performance across Vina, Glide, and SILCS.Journal of computer-aided molecular design · 2026Article
- Big Data and Artificial Intelligence in Cancer Drug Discovery: Promise, Challenges, and Emerging Opportunities.Cancers · 2026Review
- An extension of jamdock-suite for virtual screening from raw chemical datasets.STAR protocols · 2026Article
- Controllable molecular generation with fine-tuned flow-matching model.Communications chemistry · 2026Article
- Pushing the boundaries of virtual screening scale of combinatorial spaces with the V-SYNTHES approach.npj drug discovery · 2026Article
- AI-enhanced adaptive virtual screening of large libraries for ligand discovery.Nature biotechnology · 2026Article
- Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP.ACS central science · 2026Article
- AI-Enforced Ultra-Large Virtual Screening Discovers Potent CD28 Binders.Journal of chemical information and modeling · 2026Article
- Novel Inhibitors of Carbonic Anhydrase I and II Identified by High Throughput Virtual Screening and Validated by X-Ray Crystallography.ChemMedChem · 2026Article
- Modeling the Sensitivity of Large-Scale Virtual Screening to Scoring Function Accuracy, Artifacts, and Library Composition.Journal of chemical information and modeling · 2026Article
- SurroDock: A Deep Learning Surrogate for Accelerated Pre-Docking Ligand Prioritization in Structure-Based Virtual Screening.International journal of molecular sciences · 2026Article
- Library Docking for Cannabinoid-2 Receptor Ligands.Journal of medicinal chemistry · 2026Article
397 more citing papers are in PubMed but not listed here.
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Authors and funding
14 authors.
Funding
Abstract
Despite intense interest in expanding chemical space, libraries containing hundreds-of-millions to billions of diverse molecules have remained inaccessible. Here we investigate structure-based docking of 170 million make-on-demand compounds from 130 well-characterized reactions. The resulting library is diverse, representing over 10.7 million scaffolds that are otherwise unavailable. For each compound in the library, docking against AmpC β-lactamase (AmpC) and the D
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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.