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Clustering Chemical Databases Using Adaptable Projection Cells and MCS Similarity Values
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/0471678856openalex-snapshot
Reviews in Computational Chemistry
inferredcites →https://doi.org/10.1007/978-1-4614-7202-5_6openalex-snapshot
Models, Methods and Algorithms
inferredcites →https://doi.org/10.1021/ci00055a007openalex-snapshot
Computer storage and retrieval of generic chemical structures in patents. 8. Reduced chemical graphs and their applications in generic chemical structure retrieval
inferredcites →https://doi.org/10.1021/ci00055a008openalex-snapshot
ARTS: a flexible laboratory instrument control language
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/ci034167yopenalex-snapshot
Step-by-Step Calculation of All Maximum Common Substructures through a Constraint Satisfaction Based Algorithm
inferredcites →https://doi.org/10.1021/ci960463hopenalex-snapshot
Rapid Quantification of Molecular Diversity for Selective Database Acquisition
inferredcites →https://doi.org/10.1021/ci9803381openalex-snapshot
Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets
inferredcites →https://doi.org/10.1021/ci990149yopenalex-snapshot
Identification of Groupings of Graph Theoretical Molecular Descriptors Using a Hybrid Cluster Analysis Approach
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527645121.ch7openalex-snapshot
Structural‐Similarity‐Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases
inferred← citeshttps://doi.org/10.1002/minf.201000100openalex-snapshot
Chemoinformatics as a Theoretical Chemistry Discipline
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.08.007openalex-snapshot
Complementing ultrafast shape recognition with an optical isomerism descriptor
inferred← citeshttps://doi.org/10.1021/ci050360bopenalex-snapshot
A Database-Centric Virtual Chemistry System
inferred← citeshttps://doi.org/10.1021/ci0600859openalex-snapshot
A Fast Clustering Algorithm for Analyzing Highly Similar Compounds of Very Large Libraries
inferred← citeshttps://doi.org/10.1021/ci100484zopenalex-snapshot
Analysis and Study of Molecule Data Sets Using Snowflake Diagrams of Weighted Maximum Common Subgraph Trees
inferred← citeshttps://doi.org/10.1021/ci2000083openalex-snapshot
Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors
inferred← citeshttps://doi.org/10.1021/ci900015bopenalex-snapshot
Unconventional 2D Shape Similarity Method Affords Comparable Enrichment as a 3D Shape Method in Virtual Screening Experiments
inferred← citeshttps://doi.org/10.1039/9781847558879-00001openalex-snapshot
Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
inferred← citeshttps://doi.org/10.1109/ijcnn.2011.6033358openalex-snapshot
Finding patterns in labeled graphs using spectrum feature vectors in a SOM network
inferred← citeshttps://doi.org/10.1142/s0219649208002093openalex-snapshot
GraphClust: A Method for Clustering Database of Graphs
inferred← citeshttps://doi.org/10.1186/s13321-026-01223-4openalex-snapshot
Chemical space visualization at scale: a survey of end-to-end pipelines and dataset-size archetypes
inferred← citeshttps://doi.org/10.1504/ijbra.2013.054688openalex-snapshot
Efficient calculation of compound similarity based on maximum common subgraphs and its application to prediction of gene transcript levels
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