ArticleScientific reports2019
Exponential consensus ranking improves the outcome in docking and receptor ensemble docking.
Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 68 papers.
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Who cites it
68 citing papers in PubMed.
- In Silico Drug Design of Chikungunya Antivirals: Using Consensus Methods for Virtual Screening.Methods in molecular biology (Clifton, N.J.) · 2027Article
- Large-scale comparative virtual screening identifies novel molecular targets underlying the multi-target activity of quercetin in psoriasis.Inflammopharmacology · 2026Article
- DockM8: an all-in-one open-source platform for consensus virtual screening in drug design.Journal of cheminformatics · 2026Article
- Data driven selection of consensus docking pipelines for structure based hit identification.npj drug discovery · 2026Article
- Drug Repurposing Uncovers New Chemical Scaffolds as Potent Urease Inhibitors: A Comprehensive Computational Study.International journal of molecular sciences · 2026Article
- A multi-stage computational pipeline andRSC advances · 2026Article
- Leveraging Consensus Docking Approaches for Human Mitochondrial Complexes I and III.Chemical research in toxicology · 2026Article
- Identification of potent high-affinity secondary nucleation inhibitors of Aβ42 aggregation from an ultra-large chemical library using deep docking.Molecular systems biology · 2026Article
- Calibrated Weighted Rank Aggregation for Virtual Screening Independently Rediscovers Privileged Vitamin D Receptor Ligand Scaffolds.Computational and structural biotechnology journal · 2026Article
- In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation.PloS one · 2026Article
- Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery.Journal of chemical information and modeling · 2025Article
- Structural characterization and inhibition of carbonic anhydrase fromJournal of structural biology: X · 2025Article
- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
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- SPLIF-Enhanced Attention-Driven 3D CNNs for Precise and Reliable Protein-Ligand Interaction Modeling for METTL3.ACS omega · 2025Article
- A dataset for machine learning-based QSAR models establishment to screen beta-lactamase inhibitors using the FARM -BIOMOL chemical library.BMC research notes · 2025Article
- TREM-1 as a Potential Coreceptor in Norovirus Pathogenesis: Insights from Transcriptomic Analysis and Molecular Docking.ACS omega · 2025Article
- Predicting the Anti-SARS-CoV-2 Potential of Isoquinoline Alkaloids from Brazilian Siparunaceae Species Using Chemometric Tools.International journal of molecular sciences · 2025Article
- Identification of novel cyclin-dependent kinase 4/6 inhibitors from marine natural products.PloS one · 2025Article
8 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Consensus-scoring methods are commonly used with molecular docking in virtual screening campaigns to filter potential ligands for a protein target. Traditional consensus methods combine results from different docking programs by averaging the score or rank of each molecule obtained from individual programs. Unfortunately, these methods fail if one of the docking programs has poor performance, which is likely to occur due to training-set dependencies and scoring-function parameterization. In this work, we introduce a novel consensus method that overcomes these limitations. We combine the results from individual docking programs using a sum of exponential distributions as a function of the molecule rank for each program. We test the method over several benchmark systems using individual and ensembles of target structures from diverse protein families with challenging decoy/ligand datasets. The results demonstrate that the novel method outperforms the best traditional consensus strategies over a wide range of systems. Moreover, because the novel method is based on the rank rather than the score, it is independent of the score units, scales and offsets, which can hinder the combination of results from different structures or programs. Our method is simple and robust, providing a theoretical basis not only for molecular docking but also for any consensus strategy in general.
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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.