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Training Similarity Measures for Specific Activities: Application to Reduced Graphs
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-fopenalex-snapshot
“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2896::aid-anie2896>3.0.co;2-3openalex-snapshot
Cascade Reactions in Quantitative Solid-State Syntheses
inferredcites →https://doi.org/10.1002/qsar.200330831openalex-snapshot
Approaches to Measure Chemical Similarity – a Review
inferredcites →https://doi.org/10.1016/0022-2860(93)80221-gopenalex-snapshot
Computational Chemical Graph Theory
inferredcites →https://doi.org/10.1016/0223-5234(87)90020-1openalex-snapshot
Similarity and clustering in chemical information systems
inferredcites →https://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1017/cbo9780511574931openalex-snapshot
Algorithms on Strings, Trees and Sequences
inferredcites →https://doi.org/10.1021/ci00010a009openalex-snapshot
Automatic identification of molecular similarity using reduced-graph representation of chemical structure
inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci0255937openalex-snapshot
Further Development of Reduced Graphs for Identifying Bioactive Compounds
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049860fopenalex-snapshot
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci970431+openalex-snapshot
Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Knowledge‐Based and Computational Approaches to In Vitro Safety Pharmacology
inferred← citeshttps://doi.org/10.1002/minf.201500004openalex-snapshot
Chemoinformatics at the University of Sheffield 2002–2014
inferred← citeshttps://doi.org/10.1002/qsar.200610097openalex-snapshot
Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
inferred← citeshttps://doi.org/10.1002/wcms.36openalex-snapshot
Representation of chemical structures
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_8openalex-snapshot
Reduced Graphs and Their Applications in Chemoinformatics
inferred← citeshttps://doi.org/10.1007/978-3-031-56060-6_3openalex-snapshot
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search
inferred← citeshttps://doi.org/10.1016/j.comtox.2025.100353openalex-snapshot
Can graph similarity metrics be helpful for analogue identification as part of a read-across approach?
inferred← citeshttps://doi.org/10.1016/j.ddtec.2006.12.008openalex-snapshot
In silico target fishing: Predicting biological targets from chemical structure
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00204openalex-snapshot
Automated Identification of Chemical Series: Classifying like a Medicinal Chemist
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00757openalex-snapshot
Conservation and Relevance of Pharmacophore Point Types
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00820openalex-snapshot
Ligand-Based Virtual Screening Using Graph Edit Distance as Molecular Similarity Measure
inferred← citeshttps://doi.org/10.1021/ci200014gopenalex-snapshot
Improving Similarity-Driven Library Design: Customized Matching and Regioselective Feature Trees
inferred← citeshttps://doi.org/10.1021/ci600444gopenalex-snapshot
Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs
inferred← citeshttps://doi.org/10.1021/ci700007bopenalex-snapshot
SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering
inferred← citeshttps://doi.org/10.1021/ci700059gopenalex-snapshot
Recent Advances in Chemoinformatics
inferred← citeshttps://doi.org/10.1021/ci700099uopenalex-snapshot
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
inferred← citeshttps://doi.org/10.1021/ci8000502openalex-snapshot
Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
inferred← citeshttps://doi.org/10.1021/ci900035zopenalex-snapshot
Mining Statistically Significant Molecular Substructures for Efficient Molecular Classification
inferred← citeshttps://doi.org/10.1021/ci900078hopenalex-snapshot
Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.1039/9781788018982-00231openalex-snapshot
Machine Learning in Drug Design
inferred← citeshttps://doi.org/10.1080/10629360701306050openalex-snapshot
How can structural similarity analysis help in category formation?§
inferred← citeshttps://doi.org/10.1155/2016/2106465openalex-snapshot
Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classes
inferred← citeshttps://doi.org/10.1186/s13321-015-0098-yopenalex-snapshot
Target prediction utilising negative bioactivity data covering large chemical space
inferred← citeshttps://doi.org/10.1186/s13321-025-01002-7openalex-snapshot
Visualising lead optimisation series using reduced graphs
inferred← citeshttps://doi.org/10.1517/17460441.2.4.423openalex-snapshot
Chemical similarity searches: when is complexity justified?
inferred← citeshttps://doi.org/10.2174/1568026620666200603122000openalex-snapshot
Learning the Edit Costs of Graph Edit Distance Applied to Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.3390/ijms222312751openalex-snapshot
Ligand-Based Virtual Screening Based on the Graph Edit Distance
inferred← citeshttps://doi.org/10.4155/fmc.11.3openalex-snapshot
Graph-Based Similarity Concepts in Virtual Screening
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