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Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts
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Introduction of a Generally Applicable Method to Estimate Retrieval of Active Molecules for Similarity Searching using Fingerprints
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Propagating belief functions in AND-trees
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Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
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Consensus scoring for protein–ligand interactions
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Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model
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The Use of Consensus Scoring in Ligand-Based Virtual Screening
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New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
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SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering
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Comparison of Topological, Shape, and Docking Methods in Virtual Screening
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Do Structurally Similar Molecules Have Similar Biological Activity?
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A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
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Multiple-Ligand-Based Virtual Screening: Methods and Applications of the MTree Approach
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Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring
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Comparison of Shape-Matching and Docking as Virtual Screening Tools
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Identification of Natural-Product-Derived Inhibitors of 5-Lipoxygenase Activity by Ligand-Based Virtual Screening
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Virtual Screening for Novel Openers of Pancreatic KATP Channels
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Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
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Integration of virtual and high-throughput screening
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III. A calculation of the credibility of human testimony.
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The Use of Three‐Dimensional Shape and Electrostatic Similarity Searching in the Identification of a Melanin‐Concentrating Hormone Receptor 1 Antagonist
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The representation of uncertainty in medical expert systems
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RetroTRAE: retrosynthetic translation of atomic environments with Transformer
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-9g274-v3openalex-snapshot
RetroTRAE: retrosynthetic translation of atomic environments with Transformer
inferred← citeshttps://doi.org/10.3389/fphar.2025.1574540openalex-snapshot
Enhancing the confidence of potential targets enriched by similarity-centric models: the crucial role of the similarity threshold
inferred← citeshttps://doi.org/10.3390/ecsoc-24-08341openalex-snapshot
Identification of Natural Products for the Treatment of Alzheimer’s Disease: 3D Similarity Search
inferred← citeshttps://doi.org/10.3390/ecsoc-24-08342openalex-snapshot
Identification of Less Harmful Pesticides against Honey Bees: Shape-Based Similarity Analysis
inferred← citeshttps://doi.org/10.3390/foods15091582openalex-snapshot
Machine Learning Approaches for Compound–Target Interaction Prediction: A Review
inferred← citeshttps://doi.org/10.3390/ijms17091508openalex-snapshot
Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators
inferred← citeshttps://doi.org/10.3390/life11070722openalex-snapshot
Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach
inferred← citeshttps://doi.org/10.3390/molecules26237369openalex-snapshot
Virtual Screening with Gnina 1.0
inferred← citeshttps://doi.org/10.3390/ph19020228openalex-snapshot
OPLE: Drug Discovery Platform Combining 2D Similarity with AI to Predict Off-Target Liabilities
inferred← citeshttps://doi.org/10.3390/pr13103327openalex-snapshot
A Hybrid Machine Learning Pipeline for Reliable Prediction of Potential HIV-1 Inhibitors
inferred← citeshttps://doi.org/10.3410/f.716897971.792403083openalex-snapshot
Faculty Opinions recommendation of Large-scale prediction and testing of drug activity on side-effect targets.
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
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Machine learning and similarity-based virtual screening techniques
inferred← citeshttps://doi.org/10.4155/fmc-2018-0063openalex-snapshot
Identification of Small-Molecule EGFR Allosteric Inhibitors by High-Throughput Docking
inferred← citeshttps://doi.org/10.4155/fmc-2019-0212openalex-snapshot
Action Plan for Hit Identification (APHID): KAT6A As a Case Study
inferred← citeshttps://doi.org/10.4155/fmc.10.244openalex-snapshot
Modeling Approaches for Ligand-Based 3D Similarity
inferred← citeshttps://doi.org/10.4155/fmc.11.4openalex-snapshot
Effectiveness of 2D Fingerprints for Scaffold Hopping
inferred← citeshttps://doi.org/10.5936/csbj.201302002openalex-snapshot
FUSING SIMILARITY RANKINGS IN LIGAND-BASED VIRTUAL SCREENING
inferred← citeshttps://doi.org/10.7554/elife.110475openalex-snapshot
Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.1openalex-snapshot
Large scale prospective evaluation of co-folding across 557 Mac1-ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.2openalex-snapshot
Large scale prospective evaluation of co-folding across hundreds of Mac1-ligand complexes and three virtual screens
inferred← citeshttps://doi.org/10.7554/elife.110475.3openalex-snapshot
Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens
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