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Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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Handbook of Molecular Descriptors
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A review of chemical structure retrieval systems
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Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
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A central atom based algorithm and computer program for substructure search
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Similarity-based virtual screening using 2D fingerprints
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Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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Graph kernels for chemical informatics
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Hose — a novel substructure code
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A Graph-Theoretic Algorithm for Matching Chemical Structures.
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Organic Search and Display using a Connectivity Matrix Derived from Wiswesser Notation
inferredcites →https://doi.org/10.1021/c160047a010openalex-snapshot
Substructure Search by Set Reduction
inferredcites →https://doi.org/10.1021/ci00001a012openalex-snapshot
The electrotopological state: structure information at the atomic level for molecular graphs
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci00017a013openalex-snapshot
Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility
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Similarity Searching and Clustering of Chemical-Structure Databases Using Molecular Property Data
inferredcites →https://doi.org/10.1021/ci00028a014openalex-snapshot
Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information
inferredcites →https://doi.org/10.1021/ci00039a003openalex-snapshot
DARC substructure search system: a new approach to chemical information
inferredcites →https://doi.org/10.1021/ci00044a009openalex-snapshot
A relaxation algorithm for generic chemical structure screening
inferredcites →https://doi.org/10.1021/ci00047a023openalex-snapshot
Historic development of chemical notations
inferredcites →https://doi.org/10.1021/ci00065a002openalex-snapshot
Substructure systems: concepts and classifications
inferredcites →https://doi.org/10.1021/ci00066a008openalex-snapshot
The Chemical Abstract's Service generic chemical (Markush) structure storage and retrieval capability. 1. Basic concepts
inferredcites →https://doi.org/10.1021/ci00066a018openalex-snapshot
Substructure search systems. 1. Performance comparison of the MACCS, DARC, HTSS, CAS Registry MVSSS, and S4 substructure search systems
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Reoptimization of MDL Keys for Use in Drug Discovery
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The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies
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Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
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Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
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Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
inferredcites →https://doi.org/10.1021/ci050357sopenalex-snapshot
Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation
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The Blue Obelisk—Interoperability in Chemical Informatics
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QSAR − How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets
inferredcites →https://doi.org/10.1021/ci200164gopenalex-snapshot
Accelerating Chemical Database Searching Using Graphics Processing Units
inferredcites →https://doi.org/10.1021/ci60011a011openalex-snapshot
An Interactive Substructure Search System
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Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear Time
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A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification
inferredcites →https://doi.org/10.1021/ci700267wopenalex-snapshot
Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World
inferredcites →https://doi.org/10.1021/ci8003013openalex-snapshot
Chemical Substructure Search in SQL
inferredcites →https://doi.org/10.1021/ci900190zopenalex-snapshot
Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors
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Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers
inferredcites →https://doi.org/10.1021/ci950061uopenalex-snapshot
GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, and Maximal Common Substructure Match and Its Applications
inferredcites →https://doi.org/10.1021/ci950275bopenalex-snapshot
Chemical Similarity Using Geometric Atom Pair Descriptors
inferredcites →https://doi.org/10.1021/ci960090kopenalex-snapshot
Chemical Fragment Generation and Clustering Software
inferredcites →https://doi.org/10.1021/ci960151eopenalex-snapshot
Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
inferredcites →https://doi.org/10.1021/ci960378+openalex-snapshot
Substructure Search with Tree-Structured Data
inferredcites →https://doi.org/10.1021/ci9700337openalex-snapshot
Stochastic Algorithms for Maximizing Molecular Diversity
inferredcites →https://doi.org/10.1021/ci980335oopenalex-snapshot
Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors
inferredcites →https://doi.org/10.1021/jm000941mopenalex-snapshot
GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferredcites →https://doi.org/10.1023/a:1020837112154openalex-snapshot
Multiobjective optimization of combinatorial libraries
inferredcites →https://doi.org/10.1073/pnas.242424399openalex-snapshot
A self-organizing principle for learning nonlinear manifolds
inferredcites →https://doi.org/10.1093/bioinformatics/18.suppl_1.s276openalex-snapshot
A tree kernel to analyse phylogenetic profiles
inferredcites →https://doi.org/10.1093/bioinformatics/bti1055openalex-snapshot
Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity
inferredcites →https://doi.org/10.1109/icdm.2005.132openalex-snapshot
Shortest-Path Kernels on Graphs
inferredcites →https://doi.org/10.1126/science.126.3278.814openalex-snapshot
Finding Chemical Records by Digital Computers
inferredcites →https://doi.org/10.1145/1014052.1014072openalex-snapshot
Cyclic pattern kernels for predictive graph mining
inferredcites →https://doi.org/10.1145/321921.321925openalex-snapshot
An Algorithm for Subgraph Isomorphism
inferredcites →https://doi.org/10.1517/17425225.3.5.635openalex-snapshot
In silicoprediction of ADMET properties: how far have we come?
inferredcites →https://doi.org/10.2174/0929867013371923openalex-snapshot
Recent Advances on the Role of Topological Indices in Drug Discovery Research
inferredcites →https://doi.org/10.2174/1381612013397843openalex-snapshot
3-D Pharmacophores in Drug Discovery
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1007/s10822-013-9637-7openalex-snapshot
QSAR model based on weighted MCS trees approach for the representation of molecule data sets
inferred← citeshttps://doi.org/10.1016/b978-0-443-15840-7.00008-7openalex-snapshot
Predicting toxicity from chemical structure of a drug compound
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Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.06.003openalex-snapshot
Molecular crime scene investigation – dusting for fingerprints
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.7b00083openalex-snapshot
Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark
inferred← citeshttps://doi.org/10.1021/ci200420copenalex-snapshot
Stochastic Proximity Embedding on Graphics Processing Units: Taking Multidimensional Scaling to a New Scale
inferred← citeshttps://doi.org/10.1021/ci5005652openalex-snapshot
Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints
inferred← citeshttps://doi.org/10.1186/s13321-018-0282-yopenalex-snapshot
Sachem: a chemical cartridge for high-performance substructure search
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Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
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