ArticleStructure (London, England : 1993)2019
Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking.
Article in Structure (London, England : 1993), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
What it found
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Who cites it
30 citing papers in PubMed.
- Evaluating generalization in protein-ligand cofolding methods.Nature structural & molecular biology · 2026Article
- A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.Journal of chemical information and modeling · 2026Article
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- A fully automated benchmarking suite to compare macromolecular complexes.Nature methods · 2026Review
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- Periodontal Implications of Porphyromonas gingivalis-Derived Metabolites in Host Antioxidant and Anti-Inflammatory Mechanisms: A Computational Analysis.Medical science monitor : international medical journal of experimental and clinical research · 2025Article
- CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13.Journal of chemical information and modeling · 2025Article
- The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks.Journal of chemical information and modeling · 2025Review
- Docking strategies for predicting protein-ligand interactions and their application to structure-based drug design.Communications in information and systems · 2024Article
- New prediction categories in CASP15.Proteins · 2023Article
- CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein-Ligand Binding Modes.Journal of chemical information and modeling · 2023Article
- Chemoinformatics approach to design and develop vanillin analogs as COX-1 inhibitor.Journal of public health in Africa · 2023Article
- Insights from incorporating quantum computing into drug design workflows.Bioinformatics (Oxford, England) · 2023Article
- RCSB Protein Data bank: Tools for visualizing and understanding biological macromolecules in 3D.Protein science : a publication of the Protein Society · 2022Article
- Protein Data Bank: A Comprehensive Review of 3D Structure Holdings and Worldwide Utilization by Researchers, Educators, and Students.Biomolecules · 2022Review
- fingeRNAt-A novel tool for high-throughput analysis of nucleic acid-ligand interactions.PLoS computational biology · 2022Article
- Development of an Automatic Pipeline for Participation in the CELPP Challenge.International journal of molecular sciences · 2022Article
- Hybrids of Imatinib with Quinoline: Synthesis, Antimyeloproliferative Activity Evaluation, and Molecular Docking.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Designing Novel Compounds for the Treatment and Management of RET-Positive Non-Small Cell Lung Cancer-Fragment Based Drug Design Strategy.Molecules (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
10 authors.
Funding
Abstract
Docking calculations can accelerate drug discovery by predicting the bound poses of ligands for a targeted protein. However, it is not clear which docking methods work best. Furthermore, predicting poses requires steps outside the docking algorithm itself, such as preparation of the protein and ligand, and it is not known which components are most in need of improvement. The Continuous Evaluation of Ligand Protein Predictions (CELPP) is a blinded prediction challenge designed to address these issues. Participants create a workflow to predict protein-ligand binding poses, which is then tasked with predicting 10-100 new protein-ligand crystal structures each week. CELPP evaluates the accuracy of each workflow's predictions and posts the scores online. The results can be used to identify the strengths and weaknesses of current approaches, help map docking problems to the algorithms most likely to overcome them, and illuminate areas of unmet need in structure-guided drug design.
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Registered trials
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