ArticleNature communications2024
An artificial intelligence accelerated virtual screening platform for drug discovery.
Article in Nature communications, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 118 papers, 1 of them a synthesis that pooled it.
What it found
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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
118 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Molecular insights into glial neuroimmune cross reactivity with CNS antigens and its role in neuroinflammation.Inflammopharmacology · 2026Pooled it
- Accurate RNA-Ligand Binding Site Prediction Based on a Multi-Channel Graph Neural Network.Interdisciplinary sciences, computational life sciences · 2026Article
- Docking-based virtual screening: Past, present, and future.Biophysical journal · 2026Review
- Reimagining computational macromolecular modeling: AI-driven approaches.Biophysical journal · 2026Review
- Ion Channel-Targeting Modulators in Glioma: Pharmacological Advances and Therapeutic Perspectives.International journal of molecular sciences · 2026Review
- Article
- Controllable molecular generation with fine-tuned flow-matching model.Communications chemistry · 2026Article
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- Article
- Pushing the boundaries of virtual screening scale of combinatorial spaces with the V-SYNTHES approach.npj drug discovery · 2026Article
- S100A10 promotes tumorigenesis and metastasis in lung adenocarcinoma by regulating JUND/TNC axis-mediated EMT.Translational oncology · 2026Article
- Artificial intelligence virtual bone organoids (AIVBOs).Journal of orthopaedic translation · 2026Review
- Discovery of two novel small-molecule series with potent SARS-CoV-2 inhibitionChemical science · 2026Article
- Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP.ACS central science · 2026Article
- Multi-omics-driven precision medicine.iMeta · 2026Review
- Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery.International journal of molecular sciences · 2026Article
- Piezo1 channel: structure, mechanogating mechanism, functions, diseases and therapeutic strategy.Molecular biomedicine · 2026Review
- Multimodal deep learning with a joint uncertainty quantification scheme for drug-target interaction prediction.Molecular diversity · 2026Article
- Computer-Aided Identification and Molecular Interaction Analyses of Annona muricata Acetogenins Against LuxS.Biotechnology and applied biochemistry · 2026Article
- Rapid and energy-efficient ultra-large library screening for drug discovery on a SpiNNaker2 neuromorphic chip.Communications chemistry · 2026Article
58 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
12 authors.
Funding
Abstract
Structure-based virtual screening is a key tool in early drug discovery, with growing interest in the screening of multi-billion chemical compound libraries. However, the success of virtual screening crucially depends on the accuracy of the binding pose and binding affinity predicted by computational docking. Here we develop a highly accurate structure-based virtual screen method, RosettaVS, for predicting docking poses and binding affinities. Our approach outperforms other state-of-the-art methods on a wide range of benchmarks, partially due to our ability to model receptor flexibility. We incorporate this into a new open-source artificial intelligence accelerated virtual screening platform for drug discovery. Using this platform, we screen multi-billion compound libraries against two unrelated targets, a ubiquitin ligase target KLHDC2 and the human voltage-gated sodium channel Na
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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.