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Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Automatic identification of molecular similarity using reduced-graph representation of chemical structure
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Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm
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Similarity Searching Using Reduced Graphs
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Further Development of Reduced Graphs for Identifying Bioactive Compounds
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Molecular Property eXplorer: A Novel Approach to Visualizing SAR Using Tree-Maps and Heatmaps
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The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
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Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods
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An Automated Method for Exploring Targeted Substructural Diversity within Sets of Chemical Structures
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Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
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Training Similarity Measures for Specific Activities: Application to Reduced Graphs
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Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets
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A Robust Clustering Method for Chemical Structures
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HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs
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Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds
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Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1093/comjnl/45.6.631openalex-snapshot
RASCAL: Calculation of Graph Similarity using Maximum Common Edge Subgraphs
inferredcites →https://doi.org/10.2174/1568026053828411openalex-snapshot
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What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Data Mining Approaches for Compound Selection and Iterative Screening
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Structural‐Similarity‐Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases
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Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs.
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Chemoinformatics at the University of Sheffield 2002–2014
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Reduced Graphs and Their Applications in Chemoinformatics
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Chemical Similarity and Substructure Searches
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Chemical Similarity and Substructure Searches
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Graph attention convolutional neural network model for chemical poisoning of honey bees’ prediction
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Automatic generation of Markush structures from specific compounds
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Efficient Heuristics for Maximum Common Substructure Search
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SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
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The Pharmacophore Network: A Computational Method for Exploring Structure–Activity Relationships from a Large Chemical Data Set
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Analysis and Study of Molecule Data Sets Using Snowflake Diagrams of Weighted Maximum Common Subgraph Trees
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Algorithm for Reaction Classification
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Construction and Use of Fragment-Augmented Molecular Hasse Diagrams
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inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation
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Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
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Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
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Chemotypic Coverage: A New Basis for Constructing Screening Sublibraries
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Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
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Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules
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ChemTreeMap: an interactive map of biochemical similarity in molecular datasets
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The CARLSBAD Database: A Confederated Database of Chemical Bioactivities
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C-SPADE: a web-tool for interactive analysis and visualization of drug screening experiments through compound-specific bioactivity dendrograms
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Advancing Molecular Structure Elucidation for Mass Spectrum Interpretation via Cepstral Analysis
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Computational methods and software in computer-aided combinatorial library design
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Better living through chemistry: Addressing emerging antibiotic resistance
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Small Molecule Subgraph Detector (SMSD) toolkit
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INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships
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Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis
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inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis
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Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes
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Reaction rebalancing: a novel approach to curating reaction databases
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Visualising lead optimisation series using reduced graphs
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Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
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Structural Similarity and Descriptor Spaces for Clustering and Development of QSAR Models§
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Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
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Graph Applications in Chemoinformatics and Structural Bioinformatics
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Graph Applications in Chemoinformatics and Structural Bioinformatics
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Additional file 1 of Reaction rebalancing: a novel approach to curating reaction databases
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Additional file 2 of Reaction rebalancing: a novel approach to curating reaction databases
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