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Noncontiguous Atom Matching Structural Similarity Function
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527628766openalex-snapshot
Molecular Descriptors for Chemoinformatics
inferredcites →https://doi.org/10.1002/cmdc.200600225openalex-snapshot
Comparison of 2D Fingerprint Methods for Multiple‐Template Similarity Searching on Compound Activity Classes of Increasing Structural Diversity
inferredcites →https://doi.org/10.1002/nav.3800020109openalex-snapshot
The Hungarian method for the assignment problem
inferredcites →https://doi.org/10.1002/qsar.200330831openalex-snapshot
Approaches to Measure Chemical Similarity – a Review
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/10.1007/978-0-387-73301-2openalex-snapshot
Numerical Geometry of Non-Rigid Shapes
inferredcites →https://doi.org/10.1007/978-1-4612-0333-9openalex-snapshot
The Graph Isomorphism Problem
inferredcites →https://doi.org/10.1007/978-1-60327-429-6_17openalex-snapshot
Molecular Similarity Concepts and Search Calculations
inferredcites →https://doi.org/10.1007/bf00134176openalex-snapshot
The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids
inferredcites →https://doi.org/10.1007/bf01715525openalex-snapshot
Assessing the ability of chemical similarity measures to discriminate between active and inactive compounds
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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/10.1021/ci00009a019openalex-snapshot
Molecular substructure similarity searching: efficient retrieval in two-dimensional structure databases
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/ci0001482openalex-snapshot
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci00017a008openalex-snapshot
Matching two-dimensional chemical graphs using genetic algorithms
inferredcites →https://doi.org/10.1021/ci0103830openalex-snapshot
Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set
inferredcites →https://doi.org/10.1021/ci034167yopenalex-snapshot
Step-by-Step Calculation of All Maximum Common Substructures through a Constraint Satisfaction Based Algorithm
inferredcites →https://doi.org/10.1021/ci0601261openalex-snapshot
Assessment of Molecular Similarity from the Analysis of Randomly Generated Structural Fragment Populations
inferredcites →https://doi.org/10.1021/ci1002075openalex-snapshot
PZIM: A Method for Similarity Searching Using Atom Environments and 2D Alignment
inferredcites →https://doi.org/10.1021/ci2001023openalex-snapshot
Build-Up Algorithm for Atomic Correspondence between Chemical Structures
inferredcites →https://doi.org/10.1021/ci200199uopenalex-snapshot
Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets
inferredcites →https://doi.org/10.1021/ci300030uopenalex-snapshot
Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci800249sopenalex-snapshot
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/ci9601675openalex-snapshot
EMCSS: A New Method for Maximal Common Substructure Search
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
inferredcites →https://doi.org/10.1021/ci980410vopenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family
inferredcites →https://doi.org/10.1021/ja00134a023openalex-snapshot
Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm00056a002openalex-snapshot
Structure-activity relationships from molecular similarity matrices
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm049740zopenalex-snapshot
Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds
inferredcites →https://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
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/10.1023/a:1027221424359openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist's View
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1093/comjnl/41.2.71openalex-snapshot
Proximity Search with a Triangulated Spatial Model
inferredcites →https://doi.org/10.1093/comjnl/41.8.547openalex-snapshot
Similarity and Dissimilarity Methods for Processing Chemical Structure Databases
inferredcites →https://doi.org/10.1137/0105003openalex-snapshot
Algorithms for the Assignment and Transportation Problems
inferredcites →https://doi.org/10.1186/1758-2946-1-12openalex-snapshot
Small Molecule Subgraph Detector (SMSD) toolkit
inferredcites →https://doi.org/10.1186/1758-2946-3-33openalex-snapshot
Open Babel: An open chemical toolbox
inferredcites →https://doi.org/10.1385/1-59259-802-1:051openalex-snapshot
Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data
inferredcites →https://doi.org/10.2165/00002018-199717030-00002openalex-snapshot
Pharmacological Importance of Stereochemical Resolution of Enantiomeric Drugs
inferredcites →https://doi.org/10.2174/1386207024607338openalex-snapshot
Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1007/s10822-015-9854-3openalex-snapshot
Many InChIs and quite some feat
inferred← citeshttps://doi.org/10.1007/s11030-024-10889-7openalex-snapshot
Python tools for structural tasks in chemistry
inferred← citeshttps://doi.org/10.1016/j.abb.2021.109043openalex-snapshot
Drug repositioning based on gene expression data for human HER2-positive breast cancer
inferred← citeshttps://doi.org/10.1016/j.cell.2018.04.037openalex-snapshot
Dietary and Microbial Oxazoles Induce Intestinal Inflammation by Modulating Aryl Hydrocarbon Receptor Responses
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00519openalex-snapshot
Structural Isosteres of Phosphate Groups in the Protein Data Bank
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00546openalex-snapshot
ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn–Munkres Algorithm
inferred← citeshttps://doi.org/10.1021/ci500110vopenalex-snapshot
Structural Similarity Based Kriging for Quantitative Structure Activity and Property Relationship Modeling
inferred← citeshttps://doi.org/10.1186/1758-2946-6-23openalex-snapshot
A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening
inferred← citeshttps://doi.org/10.1186/s13321-019-0386-zopenalex-snapshot
A visual approach for analysis and inference of molecular activity spaces
inferred← citeshttps://doi.org/10.3390/molecules24091698openalex-snapshot
Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling
inferred← citeshttps://doi.org/10.70675/54d72ea6ze4d3z45f8zaf9az86a088d099d8openalex-snapshot
Algorithmique de graphes pour la similarité structurelle de molécules et de réactions
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