ArticleMolecules (Basel, Switzerland)2019
Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
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- Drug Repurposing Uncovers New Chemical Scaffolds as Potent Urease Inhibitors: A Comprehensive Computational Study.International journal of molecular sciences · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- Integrative Computational Approaches for the Discovery of Triazole-Based Urease Inhibitors: A Machine Learning, Virtual Screening, and Meta-Dynamics Framework.International journal of molecular sciences · 2025Article
- From Proteome to Potential Drugs: Integration of Subtractive Proteomics and Ensemble Docking for Drug Repurposing againstInternational journal of molecular sciences · 2024Article
- Calcium-Alginate-Chitosan Nanoparticle as a Potential Solution for Pesticide Removal, a Computational Approach.Polymers · 2023Article
- Development of an Automatic Pipeline for Participation in the CELPP Challenge.International journal of molecular sciences · 2022Article
- Consensus Virtual Screening Identified [1,2,4]Triazolo[1,5-b]isoquinolines As MELK Inhibitor Chemotypes.ChemMedChem · 2022Article
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning.Journal of chemical information and modeling · 2021Article
- Combination of consensus and ensemble docking strategies for the discovery of human dihydroorotate dehydrogenase inhibitors.Scientific reports · 2021Article
- Design, Synthesis, and In Silico Multitarget Pharmacological Simulations of Acid Bioisosteres with a Validated In Vivo Antihyperglycemic Effect.Molecules (Basel, Switzerland) · 2021Article
- ASFP (Artificial Intelligence based Scoring Function Platform): a web server for the development of customized scoring functions.Journal of cheminformatics · 2021Article
- Extended many-item similarity indices for sets of nucleotide and protein sequences.Computational and structural biotechnology journal · 2021Article
- Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches.Molecules (Basel, Switzerland) · 2020Review
- Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies.International journal of molecular sciences · 2020Article
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3 authors.
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Abstract
Ensemble docking is a widely applied concept in structure-based virtual screening-to at least partly account for protein flexibility-usually granting a significant performance gain at a modest cost of speed. From the individual, single-structure docking scores, a consensus score needs to be produced by data fusion: this is usually done by taking the best docking score from the available pool (in most cases- and in this study as well-this is the minimum score). Nonetheless, there are a number of other fusion rules that can be applied. We report here the results of a detailed statistical comparison of seven fusion rules for ensemble docking, on five case studies of current drug targets, based on four performance metrics. Sevenfold cross-validation and variance analysis (ANOVA) allowed us to highlight the best fusion rules. The results are presented in bubble plots, to unite the four performance metrics into a single, comprehensive image. Notably, we suggest the use of the geometric and harmonic means as better alternatives to the generally applied minimum fusion rule.
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