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Algorithm for Reaction Classification

https://doi.org/10.1021/ci400442f
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What this work says

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

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Reaction Classification and Knowledge Acquisition
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The Beilstein Database
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Databases in Inorganic Chemistry
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Analysis of Reaction Information
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Organic Reactions Classified by Neural Networks: Michael Additions, Friedel–Crafts Alkylations by Alkenes, and Related Reactions
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A formalism for the classification and design of organic reactions. I. The class of (− +)nreactions
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A formalism for the classification and design of organic reactions. II. The classes of (+ −)n + and (− +)n − reactions
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A formalism for the classification and design of organic reactions III. The class of (+ ‐ )nC reactions
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Automatic reaction mapping and reaction center detection
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Representation of chemical structures
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Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review
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Glycoscience : chemistry and chemical biology
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An algebraic model of constitutional chemistry as a basis for chemical computer programs
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Concerning one system of classification and codification of organic reactions
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Automatic recognition of reaction site in organic chemical reactions
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Symbolic equations and their applications to reaction design
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Classification of organic reactions using similarity
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Reaction classification by similarity: the influence of steric congestion
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An approach to systematization and design of organic reactions
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A Self-Organized Knowledge Base for Recall, Design, and Discovery in Organic Chemistry
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The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
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Classification of chemical reactions: potential, possibilities and continuing relevance
inferredcites →https://doi.org/10.1021/ci00007a012openalex-snapshot
Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
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HORACE: An automatic system for the hierarchical classification of chemical reactions
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Coarctate transition states: the discovery of a reaction principle
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SYMBEQ Program and Its Application in Computer-Assisted Reaction Design
inferredcites →https://doi.org/10.1021/ci00024a015openalex-snapshot
COGNOS: A Beilstein-Type System for Organizing Organic Reactions
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Reaction: System for Modeling Chemical Reactions
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Use of a maximum common subgraph algorithm in the automatic identification of ostensible bond changes occurring in chemical reactions
inferredcites →https://doi.org/10.1021/ci00052a009openalex-snapshot
Description of organic reactions based on imaginary transition structures. 1. Introduction of new concepts
inferredcites →https://doi.org/10.1021/ci00059a002openalex-snapshot
Canonical numbering and coding of imaginary transition structures. A novel approach to the linear coding of individual organic reactions
inferredcites →https://doi.org/10.1021/ci00059a003openalex-snapshot
Canonical numbering and coding of reaction center graphs and reduced reaction center graphs abstracted from imaginary transition structures. A novel approach to the linear coding of reaction types
inferredcites →https://doi.org/10.1021/ci00059a005openalex-snapshot
Chemical reaction searching compared in REACCS, SYNLIB, and ORAC
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Building and refining a knowledge base for synthetic organic chemistry via the methodology of inductive and deductive machine learning
inferredcites →https://doi.org/10.1021/ci00068a024openalex-snapshot
Computer-aided synthesis design at RISC-Linz: automatic extraction and use of reaction classes
inferredcites →https://doi.org/10.1021/ci0341518openalex-snapshot
Detailed Mechanism Generation. 1. Generalized Reactive Properties as Reaction Class Substructures
inferredcites →https://doi.org/10.1021/ci034153sopenalex-snapshot
Detailed Mechanism Generation. 2. Aldehydes, Ketones, and Olefins
inferredcites →https://doi.org/10.1021/ci050011hopenalex-snapshot
Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods
inferredcites →https://doi.org/10.1021/ci0502247openalex-snapshot
An Automated Method for Exploring Targeted Substructural Diversity within Sets of Chemical Structures
inferredcites →https://doi.org/10.1021/ci1000482openalex-snapshot
Systematic Signatures for Organic Reactions
inferredcites →https://doi.org/10.1021/ci200351bopenalex-snapshot
Stereochemically Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms through Integer Linear Optimization
inferredcites →https://doi.org/10.1021/ci300116popenalex-snapshot
Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration
inferredcites →https://doi.org/10.1021/ci300149nopenalex-snapshot
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches
inferredcites →https://doi.org/10.1021/ci3002217openalex-snapshot
Accurate Atom-Mapping Computation for Biochemical Reactions
inferredcites →https://doi.org/10.1021/ci300418qopenalex-snapshot
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms
inferredcites →https://doi.org/10.1021/ci60015a009openalex-snapshot
The Automatic Detection of Chemical Reaction Sites
inferredcites →https://doi.org/10.1021/ci60022a008openalex-snapshot
The Evaluation of an Automatically Indexed, Machine-Readable Chemical Reactions File
inferredcites →https://doi.org/10.1021/ci600444gopenalex-snapshot
Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular 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/ci800228yopenalex-snapshot
Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation
inferredcites →https://doi.org/10.1021/ci970040vopenalex-snapshot
Comprehensive System for Classification and Nomenclature of Organic Reactions
inferredcites →https://doi.org/10.1021/ci9701190openalex-snapshot
Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites
inferredcites →https://doi.org/10.1021/ci980147yopenalex-snapshot
A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases
inferredcites →https://doi.org/10.1021/ci9801567openalex-snapshot
A Novel Method for Characterization of Three-Dimensional Reaction Fields Based on Electrostatic and Steric Interactions toward the Goal of Quantitative Analysis and Understanding of Organic Reactions
inferredcites →https://doi.org/10.1021/ja960027bopenalex-snapshot
Knowledge Discovery in Reaction Databases: Landscaping Organic Reactions by a Self-Organizing Neural Network
inferredcites →https://doi.org/10.1021/jo00129a047openalex-snapshot
Automatic Extraction of Chemical Knowledge from Organic Reaction Data: Addition of Carbon-Hydrogen Bonds to Carbon-Carbon Double Bonds
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/10.1089/cmb.2008.0044openalex-snapshot
Using Atom Mapping Rules for an Improved Detection of Relevant Routes in Weighted Metabolic Networks
inferredcites →https://doi.org/10.1089/cmb.2009.0216openalex-snapshot
Computing Atom Mappings for Biochemical Reactions without Subgraph Isomorphism
inferredcites →https://doi.org/10.1093/bioinformatics/btn360openalex-snapshot
MetaRoute: fast search for relevant metabolic routes for interactive network navigation and visualization
inferredcites →https://doi.org/10.1126/science.255.5045.711openalex-snapshot
Reaction Planning: Computer-Aided Discovery of a Novel Elimination Reaction
inferredcites →https://doi.org/10.1159/isbn.978-3-8055-9573-5openalex-snapshot
Theilheimer's Synthetic Methods of Organic Chemistry
inferredcites →https://doi.org/10.5860/choice.36-5691openalex-snapshot
Encyclopedia of computational chemistry

What points at this work

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

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