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Automatic Determination of Reaction Mappings and Reaction Center Information. 1. The Imaginary Transition State Energy Approach

https://doi.org/10.1021/ci7004324
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Outgoing claims: the papers this work cites, builds on, or argues with.

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The Principle of Minimum Chemical Distance (PMCD)
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Structure and mechanism of l-fucose isomerase from Escherichia coli
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Metabolomics and systems biology: making sense of the soup
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Examination of a reaction intermediate in the active site of riboflavin synthase
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Detection of elementary flux modes in biochemical networks: a promising tool for pathway analysis and metabolic engineering
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Description of organic reactions based on imaginary transition structures. 1. Introduction of new concepts
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Graph-Based Molecular Alignment (GMA)
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Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database
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Development of a Chemical Structure Comparison Method for Integrated Analysis of Chemical and Genomic Information in the Metabolic Pathways
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Computational Assignment of the EC Numbers for Genomic-Scale Analysis of Enzymatic Reactions
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A pentacyclic reaction intermediate of riboflavin synthase
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Recognition of Age-damaged (R,S)-Adenosyl-L-methionine by Two Methyltransferases in the Yeast Saccharomyces cerevisiae
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Efficient Extraction of Mapping Rules of Atoms from Enzymatic Reaction Data
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RASCAL: Calculation of Graph Similarity using Maximum Common Edge Subgraphs
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LIGAND: database of chemical compounds and reactions in biological pathways
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The KEGG resource for deciphering the genome
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In Silico Atomic Tracing by Substrate-Product Relationships in Escherichia coli Intermediary Metabolism
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What points at this work

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Improved Automated Reaction Mapping
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Retrosynthetic Prediction
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Machine Learning Guided Atom Mapping of Metabolic Reactions
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Automated Transition State Search and Its Application to Diverse Types of Organic Reactions
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Stereochemically Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms through Integer Linear Optimization
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Algorithm for Reaction Classification
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Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database
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