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Comparison of Maximum Common Subgraph Isomorphism Algorithms for the Alignment of 2D Chemical Structures

https://doi.org/10.1002/cmdc.201700482
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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/wcms.5openalex-snapshot
Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review
inferredcites →https://doi.org/10.1007/978-3-540-78246-9_38openalex-snapshot
KNIME: The Konstanz Information Miner
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/s00778-012-0292-8openalex-snapshot
High efficiency and quality: large graphs matching
inferredcites →https://doi.org/10.1007/s10732-007-9055-xopenalex-snapshot
Simple ingredients leading to very efficient heuristics for the maximum clique problem
inferredcites →https://doi.org/10.1007/s10822-015-9872-1openalex-snapshot
Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures
inferredcites →https://doi.org/10.1016/0006-2952(95)02066-7openalex-snapshot
Cationic porphyrin derivatives as inhibitors of polyamine catabolism
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/j.chroma.2014.08.004openalex-snapshot
The rapid discovery and identification of physalins in the calyx of Physalis alkekengi L.var.franchetii (Mast.) Makino using ultra-high performance liquid chromatography–quadrupole time of flight tandem mass spectrometry together with a novel three-step data mining strategy
inferredcites →https://doi.org/10.1016/j.tetlet.2007.10.133openalex-snapshot
Sculponins A–C, three new 6,7-seco-ent-kauranoids from Isodon sculponeatus
inferredcites →https://doi.org/10.1016/s0968-0896(03)00339-0openalex-snapshot
C2-Symmetric inhibitors of Plasmodium falciparum plasmepsin II: synthesis and theoretical predictions
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/acs.jcim.5b00036openalex-snapshot
Efficient Heuristics for Maximum Common Substructure Search
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/ci00056a002openalex-snapshot
Algorithms for the identification of three-dimensional maximal common substructures
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/ci025584yopenalex-snapshot
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
inferredcites →https://doi.org/10.1021/ci100297yopenalex-snapshot
MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules
inferredcites →https://doi.org/10.1021/ci2001023openalex-snapshot
Build-Up Algorithm for Atomic Correspondence between Chemical Structures
inferredcites →https://doi.org/10.1021/ci4002525openalex-snapshot
Exact Parallel Maximum Clique Algorithm for General and Protein Graphs
inferredcites →https://doi.org/10.1021/ci400326popenalex-snapshot
ReactionMap: An Efficient Atom-Mapping Algorithm for Chemical Reactions
inferredcites →https://doi.org/10.1021/ci500006dopenalex-snapshot
3D Flexible Alignment Using 2D Maximum Common Substructure: Dependence of Prediction Accuracy on Target-Reference Chemical Similarity
inferredcites →https://doi.org/10.1021/ci8000887openalex-snapshot
Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
inferredcites →https://doi.org/10.1021/ja00024a061openalex-snapshot
X-ray crystal structure of the HIV protease complex with L-700,417, an inhibitor with pseudo C2 symmetry
inferredcites →https://doi.org/10.1021/jm00394a016openalex-snapshot
Nitrogen-bridged conformationally constrained etorphine analogs. Synthesis and biological evaluation
inferredcites →https://doi.org/10.1021/jm0605233openalex-snapshot
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure
inferredcites →https://doi.org/10.1021/jm200452dopenalex-snapshot
Matched Molecular Pairs as a Medicinal Chemistry Tool
inferredcites →https://doi.org/10.1021/np010298mopenalex-snapshot
Antimicrobial Activities of a New Schizozygane Indoline Alkaloid from Schizozygia coffaeoides and the Revised Structure of Isoschizogaline
inferredcites →https://doi.org/10.1023/a:1021271615909openalex-snapshot
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
inferredcites →https://doi.org/10.1080/00031305.1998.10480559openalex-snapshot
Violin Plots: A Box Plot-Density Trace Synergism
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/gkm958openalex-snapshot
DrugBank: a knowledgebase for drugs, drug actions and drug targets
inferredcites →https://doi.org/10.1145/362342.362367openalex-snapshot
Algorithm 457: finding all cliques of an undirected graph
inferredcites →https://doi.org/10.1145/800157.805047openalex-snapshot
The complexity of theorem-proving procedures
inferredcites →https://doi.org/10.1186/1758-2946-1-12openalex-snapshot
Small Molecule Subgraph Detector (SMSD) toolkit
inferredcites →https://doi.org/10.1186/1758-2946-6-5openalex-snapshot
The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation
inferredcites →https://doi.org/10.2210/pdb4phv/pdbopenalex-snapshot
X-Ray Crystal Structure of the HIV Protease Complex with L-700,417, an Inhibitor with Pseudo C2 Symmetry

What points at this work

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

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Automated detection of toxicophores and prediction of mutagenicity using PMCSFG algorithm
inferred← citeshttps://doi.org/10.1007/978-3-319-93233-0_21openalex-snapshot
SAR/QSAR
inferred← citeshttps://doi.org/10.1007/s10822-023-00511-7openalex-snapshot
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules
inferred← citeshttps://doi.org/10.1007/s11786-020-00496-8openalex-snapshot
Compositional Properties of Alignments
inferred← citeshttps://doi.org/10.1007/s42979-020-00431-5openalex-snapshot
A New QUBO Objective Function for Solving the Maximum Common Subgraph Isomorphism Problem Via Quantum Annealing
inferred← citeshttps://doi.org/10.1016/b978-0-323-95502-7.00048-8openalex-snapshot
Chemical Similarity and Substructure Searches
inferred← citeshttps://doi.org/10.1016/j.gce.2022.10.003openalex-snapshot
Enzyme annotation for orphan reactions and its applications in biomanufacturing
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00741openalex-snapshot
Disconnected Maximum Common Substructures under Constraints
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01206openalex-snapshot
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations
inferred← citeshttps://doi.org/10.1021/acs.oprd.3c00118openalex-snapshot
Identifying the Risk of Formation of Nitrosamines and Other Potentially Mutagenic Impurities during API Manufacture Using In Silico Risk Assessment
inferred← citeshttps://doi.org/10.1098/rsfs.2020.0066openalex-snapshot
Alignments of biomolecular contact maps
inferred← citeshttps://doi.org/10.1109/bcd61269.2024.10743092openalex-snapshot
Common Substructures Extraction in Compounds: A Heuristic using Fragment Segmentation and Chemical Structure Notation
inferred← citeshttps://doi.org/10.1145/3345252.3345272openalex-snapshot
A genetic approach to the maximum common subgraph problem
inferred← citeshttps://doi.org/10.15476/elte.2019.029openalex-snapshot
Efficient Algorithms for Graph Optimization Problems
inferred← citeshttps://doi.org/10.3389/frobt.2022.840058openalex-snapshot
On the application of population-based structural health monitoring in aerospace engineering
inferred← citeshttps://doi.org/10.46793/match.90-1.075gopenalex-snapshot
Comparison of Atom Maps
inferred← citeshttps://doi.org/10.46793/match.97-2.12126openalex-snapshot
Exact Enumeration of All Connected Maximum
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