ArticleNature communications2024
Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations.
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 42 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
42 citing papers in PubMed, 255 citations in OpenAlex.
- Engineering short-sequence elements for condensate-like assemblies by de novo design.Synthetic and systems biotechnology · 2027Article
- Artificial intelligence-assisted design of self-assembling peptide hydrogels for neural regeneration: Principles and opportunities.Bioactive materials · 2027Review
- Discovery of a novel STING-binding peptide associated with reduced cGAMP-induced inflammatory gene expression.Journal of enzyme inhibition and medicinal chemistry · 2026Article
- Anticancer Peptides: Design Principles, Translational Bottlenecks, and Emerging Opportunities.Molecules (Basel, Switzerland) · 2026Review
- Cancer Drug Delivery with Nanoparticles and Biomolecules: Stimuli-Responsive, Theranostic, and AI-Guided Approaches.Materials (Basel, Switzerland) · 2026Review
- De Novo-Designed Peptide-Engineered Multimodal Platform for Post-Ischemic Stroke Tissue Repair.Advanced materials (Deerfield Beach, Fla.) · 2026Article
- Computationally Evidence-Grounded Sequence-First Design of Peptide Binders.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- GeoPep: A Geometry-Aware Masked Language Model for Protein-Peptide Binding Site Prediction.Journal of chemical information and modeling · 2026Article
- Generative AI for controllable protein sequence design: A survey.npj drug discovery · 2026Review
- Targeting the Undruggable: Deep Learning-Driven Design of Peptide Therapeutics in Cancer.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Discovery of TYR inhibitors from de novo molecular generation to dual-track lead optimization: "Competition" between AI and chemists.Science advances · 2026Article
- Contemporary data-driven innovations in peptide-based therapeutic design.Briefings in bioinformatics · 2026Review
- Target discovery and drug design in the era of artificial intelligence.Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2026Review
- Reimagining human-centric drug development with new approach methodologies.Science (New York, N.Y.) · 2026Review
- Simulation-guided design of peptide-metal coordination interfaces for next-generation metallo-immunotherapy.Nano convergence · 2026Review
- Uniform design-embedded predictions of (tetra-)peptide physicochemical properties.Bioinformatics (Oxford, England) · 2026Article
- Article
- Steering the course: targeting and exploiting surface receptors in phage therapy.Journal of bacteriology · 2026Review
- Exploring and expanding the chemical multiverse of peptides.Chemical science · 2026Review
- Peptide Arrays as Tools for Unraveling Tumor Microenvironments and Drug Discovery in Oncology.Cells · 2026Review
Corrections and comments
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Authors and funding
10 authors at 3 institutions in 2 countries.
Funding
Abstract
We introduce a computational approach for the design of target-specific peptides. Our method integrates a Gated Recurrent Unit-based Variational Autoencoder with Rosetta FlexPepDock for peptide sequence generation and binding affinity assessment. Subsequently, molecular dynamics simulations are employed to narrow down the selection of peptides for experimental assays. We apply this computational strategy to design peptide inhibitors that specifically target β-catenin and NF-κB essential modulator. Among the twelve β-catenin inhibitors, six exhibit improved binding affinity compared to the parent peptide. Notably, the best C-terminal peptide binds β-catenin with an IC
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What OpenQuestion holds
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.