ArticleJournal of the American Chemical Society2023
Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline.
Article in Journal of the American Chemical Society, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 41 citations in OpenAlex.
- Target-driven machine learning-enabled virtual screening (TAME-VS) enables prioritization of AKR1C3 inhibitors.Communications chemistry · 2026Article
- High-throughput discovery of fluoroprobes that recognize amyloid fibril polymorphs.Nature chemistry · 2025Article
- Artificial intelligence in drug development for delirium and Alzheimer's disease.Acta pharmaceutica Sinica. B · 2025Review
- Detecting alpha-synuclein aggregates with small molecules on single-molecule array.Chemical science · 2025Article
- Evaluating the Vascular Risk of PFCs: An Integrated XGBoost-Driven Structure-Activity Prediction and Experimental Validation Study.Environment & health (Washington, D.C.) · 2025Article
- Ligands for Protein Fibrils of Amyloid-β, α-Synuclein, and Tau.Chemical reviews · 2025Review
- Bridging Structure- and Ligand-Based Virtual Screening through Fragmented Interaction Fingerprint.ACS omega · 2024Article
- Article
- Ligand Profiling as a Diagnostic Tool to Differentiate Patient-Derived α-Synuclein Polymorphs.ACS chemical neuroscience · 2024Article
- Expanding the Horizons of Machine Learning in Nanomaterials to Chiral Nanostructures.Advanced materials (Deerfield Beach, Fla.) · 2024Review
- Selective recognition and discrimination of single isomeric changes in peptide strands with a host : guest sensing array.Chemical science · 2024Article
- The recent advances in the approach of artificial intelligence (AI) towards drug discovery.Frontiers in chemistry · 2024Review
- Ligand Profiling to Characterize Different Polymorphic Forms of α-Synuclein Aggregates.Journal of the American Chemical Society · 2023Article
- How Robust Is the Ligand Binding Transition State?Journal of the American Chemical Society · 2023Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Fibrillar protein aggregates are characteristic of neurodegenerative diseases but represent difficult targets for ligand design, because limited structural information about the binding sites is available. Ligand-based virtual screening has been used to develop a computational method for the selection of new ligands for Aβ(1-42) fibrils, and five new ligands have been experimentally confirmed as nanomolar affinity binders. A database of ligands for Aβ(1-42) fibrils was assembled from the literature and used to train models for the prediction of dissociation constants based on chemical structure. The virtual screening pipeline consists of three steps: a molecular property filter based on charge, molecular weight, and log
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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.