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Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/0470857897.ch8openalex-snapshot
The KEGG Database
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Graph theoretic methods for the analysis of structural relationships in biological macromolecules
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QSAR models based on isomorphic and nonisomorphic data fusion for predicting the blood brain barrier permeability
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A combinatorial algorithm for calculating ligand binding
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Scaffold‐Hopping: How Far Can You Jump?
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A Simple Algorithm for Finding a Maximum Clique and Its Worst‐Case Time Complexity
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Backtrack search algorithms and the maximal common subgraph problem
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A Comparison of Three Maximum Common Subgraph Algorithms on a Large Database of Labeled Graphs
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Introduction to Algorithms
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An Efficiently Computable Graph-Based Metric for the Classification of Small Molecules
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Three-Dimensional Pharmacophoric Pattern Searching
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A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
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The maximum clique problem
inferredcites →https://doi.org/10.1007/bf02257777openalex-snapshot
Finding maximum cliques in arbitrary and in special graphs
inferredcites →https://doi.org/10.1007/bf02575586openalex-snapshot
A note on the derivation of maximal common subgraphs of two directed or undirected graphs
inferredcites →https://doi.org/10.1007/pl00009212openalex-snapshot
Finding Largest Subtrees and Smallest Supertrees
inferredcites →https://doi.org/10.1007/s11030-006-9041-5openalex-snapshot
Cheminformatics analysis and learning in a data pipelining environment
inferredcites →https://doi.org/10.1016/0020-0190(76)90049-1openalex-snapshot
Subgraph isomorphism, matching relational structures and maximal cliques
inferredcites →https://doi.org/10.1016/0167-6377(90)90057-copenalex-snapshot
An exact algorithm for the maximum clique problem
inferredcites →https://doi.org/10.1016/0262-8856(89)90008-5openalex-snapshot
Matching oversegmented 3D images to models using association graphs
inferredcites →https://doi.org/10.1016/0898-5529(90)90060-lopenalex-snapshot
Machine learning of generic reactions: 2. toward an advanced computer representation of chemical reactions
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Molecule-pharmacophore superpositioning and pattern matching in computational drug design
inferredcites →https://doi.org/10.1016/s0065-7743(08)61374-3openalex-snapshot
Chapter 29 Pharmacophoric Pattern Searching and Receptor Mapping
inferredcites →https://doi.org/10.1016/s0167-6377(97)00054-0openalex-snapshot
An algorithm for finding a maximum clique in a graph
inferredcites →https://doi.org/10.1016/s0304-3975(00)00286-3openalex-snapshot
Enumerating all connected maximal common subgraphs in two graphs
inferredcites →https://doi.org/10.1016/s0925-2312(01)00343-5openalex-snapshot
Doubly constrained network for combinatorial optimization
inferredcites →https://doi.org/10.1016/s1093-3263(97)00089-2openalex-snapshot
Clique-Detection Algorithms for Matching Three-Dimensional Molecular Structures
inferredcites →https://doi.org/10.1021/c160017a018openalex-snapshot
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
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/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci000327jopenalex-snapshot
Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity
inferredcites →https://doi.org/10.1021/ci00056a002openalex-snapshot
Algorithms for the identification of three-dimensional maximal common substructures
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
inferredcites →https://doi.org/10.1021/ci010381fopenalex-snapshot
Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm
inferredcites →https://doi.org/10.1021/ci020017wopenalex-snapshot
The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
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/ci7004324openalex-snapshot
Automatic Determination of Reaction Mappings and Reaction Center Information. 1. The Imaginary Transition State Energy Approach
inferredcites →https://doi.org/10.1021/ci700433dopenalex-snapshot
Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/ja00465a041openalex-snapshot
Computer-aided interpretation of mass spectra. 20. Molecular structure comparison program for the identification of maximal common substructures
inferredcites →https://doi.org/10.1021/jm040213popenalex-snapshot
A Robust Clustering Method for Chemical Structures
inferredcites →https://doi.org/10.1021/jm950800yopenalex-snapshot
Molecular Similarity Based on DOCK-Generated Fingerprints
inferredcites →https://doi.org/10.1021/jm981037lopenalex-snapshot
F lex S: A Method for Fast Flexible Ligand Superposition
inferredcites →https://doi.org/10.1023/a:1008034527445openalex-snapshot
Similarity searching in files of three-dimensional chemical structures: Representation and searching of molecular electrostatic potentials using field-graphs
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1023/a:1021271615909openalex-snapshot
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
inferredcites →https://doi.org/10.1039/b410949jopenalex-snapshot
Enabling the exploration of biochemical pathways
inferredcites →https://doi.org/10.1093/bioinformatics/10.6.587openalex-snapshot
Flexible algorithm for direct multiple alignment of protein structures and sequences
inferredcites →https://doi.org/10.1093/bioinformatics/btn186openalex-snapshot
A maximum common substructure-based algorithm for searching and predicting drug-like compounds
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/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1093/nar/gkm792openalex-snapshot
NORINE: a database of nonribosomal peptides
inferredcites →https://doi.org/10.1093/nar/gkp858openalex-snapshot
The NCBI BioSystems database
inferredcites →https://doi.org/10.1109/34.491619openalex-snapshot
A graduated assignment algorithm for graph matching
inferredcites →https://doi.org/10.1109/34.809105openalex-snapshot
Matching hierarchical structures using association graphs
inferredcites →https://doi.org/10.1137/0215075openalex-snapshot
Finding a Maximum Clique in an Arbitrary Graph
inferredcites →https://doi.org/10.1145/1150402.1150427openalex-snapshot
Frequent subgraph mining in outerplanar graphs
inferredcites →https://doi.org/10.1145/321921.321925openalex-snapshot
An Algorithm for Subgraph Isomorphism
inferredcites →https://doi.org/10.1145/362342.362367openalex-snapshot
Algorithm 457: finding all cliques of an undirected graph
inferredcites →https://doi.org/10.1186/1472-6807-9-15openalex-snapshot
Structural pattern matching of nonribosomal peptides
inferredcites →https://doi.org/10.1287/opre.1040.0189openalex-snapshot
Optimal Protein Structure Alignment Using Maximum Cliques
inferredcites →https://doi.org/10.1385/1-59259-802-1:001openalex-snapshot
Molecular Similarity Measures
inferredcites →https://doi.org/10.1515/zna-1995-0707openalex-snapshot
Wiener Indices and Molecular Surfaces
inferredcites →https://doi.org/10.2307/2371086openalex-snapshot
Congruent Graphs and the Connectivity of Graphs
inferredcites →https://doi.org/10.5281/zenodo.1072683openalex-snapshot
Maximum Common Substructure Extraction In Rna Secondary Structures Using Clique Detection Approach
inferredcites →https://doi.org/10.5281/zenodo.16435756openalex-snapshot
A Statistical Method for Evaluating Systematic Relationships

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Clique and Constraint Models for Maximum Common (Connected) Subgraph Problems
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Private Subgraph Matching Protocol
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Observations from Parallelising Three Maximum Common (Connected) Subgraph Algorithms
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Atom Mapping with Constraint Programming
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Constraints for symmetry breaking in graph representation
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Chemical Similarity and Substructure Searches
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Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces
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Enumeration Approach to Atom-to-Atom Mapping Accelerated by Ising Computing
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Efficient Heuristics for Maximum Common Substructure Search
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Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms
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Accurate Atom-Mapping Computation for Biochemical Reactions
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Clique-Detection Algorithm Using Clique-Self-Assembly
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Lattice complete graphs
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Listing Maximal Subgraphs Satisfying Strongly Accessible Properties
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On the computational power of the light: An optical method for the subgraph isomorphism problem
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RULKKG: Estimating User’s Knowledge Gain in Search-as-Learning Using Knowledge Graphs
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SIGMo: High-Throughput Batched Subgraph Isomorphism on GPUs for Molecular Matching
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Fast Maximum Common Subgraph Search: A Redundancy-Reduced Backtracking Approach
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Introducing fuzziness into maximum common substructures for meaningful cluster characterisation
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Atom mapping with constraint programming
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Smiles2Monomers: a link between chemical and biological structures for polymers
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Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics
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A visual approach for analysis and inference of molecular activity spaces
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Molecular representations in AI-driven drug discovery: a review and practical guide
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An algorithm to classify homologous series within compound datasets
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Learning symmetry-aware atom mapping in chemical reactions through deep graph matching
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Reaction rebalancing: a novel approach to curating reaction databases
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Count your bits: fingerprint benchmarking to assess broad chemical space representation
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Efficient Algorithms for Graph Optimization Problems
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An Algorithm to Classify Homologous Series Within Compound Datasets
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Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
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A Partitioning Algorithm for Maximum Common Subgraph Problems
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Solving Graph Homomorphism and Subgraph Isomorphism Problems Faster Through Clique Neighbourhood Constraints
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A Strengthened Branch and Bound Algorithm for the Maximum Common (Connected) Subgraph Problem
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Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
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Going beyond sentences when applying tree kernels
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A Polynomial-Time Algorithm for Computing the Maximum Common Connected Edge Subgraph of Outerplanar Graphs of Bounded Degree
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A Method for Matching Information of Substation Secondary Screen Cabinet Terminal Block Based on Artificial Intelligence
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A Novel Method for Comparing Building Height Hierarchies
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Uncertainty Quantification and Flagging of Unreliable Predictions in Predicting Mass Spectrometry-Related Properties of Small Molecules Using Machine Learning
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Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling
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Accelerating Streaming Subgraph Matching via Vector Databases
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Comparison of Atom Maps
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Exact Enumeration of All Connected Maximum
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Finding Largest Common Substructures of Molecules in Quadratic Time
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Additional file 1 of An algorithm to classify homologous series within compound datasets
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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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