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Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms

https://doi.org/10.1021/ci300418q
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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/anie.198004953openalex-snapshot
The Principle of Minimum Chemical Distance (PMCD)
inferredcites →https://doi.org/10.1002/minf.201000099openalex-snapshot
ISIDA Property‐Labelled Fragment Descriptors
inferredcites →https://doi.org/10.1007/s10822-005-9008-0openalex-snapshot
Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures
inferredcites →https://doi.org/10.1016/b978-1-55860-377-6.50023-2openalex-snapshot
Fast Effective Rule Induction
inferredcites →https://doi.org/10.1017/cbo9780511801389openalex-snapshot
An Introduction to Support Vector Machines and Other Kernel-based Learning Methods
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/ci600476ropenalex-snapshot
Stochastic versus Stepwise Strategies for Quantitative Structure−Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?
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/ja036030uopenalex-snapshot
Development of a Chemical Structure Comparison Method for Integrated Analysis of Chemical and Genomic Information in the Metabolic Pathways
inferredcites →https://doi.org/10.1021/ja0466457openalex-snapshot
Computational Assignment of the EC Numbers for Genomic-Scale Analysis of Enzymatic Reactions
inferredcites →https://doi.org/10.1093/nar/gkr988openalex-snapshot
KEGG for integration and interpretation of large-scale molecular data sets
inferredcites →https://doi.org/10.1142/s0218213011000140openalex-snapshot
A REPRESENTATION TO APPLY USUAL DATA MINING TECHNIQUES TO CHEMICAL REACTIONS — ILLUSTRATION ON THE RATE CONSTANT OF S N 2 REACTIONS IN WATER
inferredcites →https://doi.org/10.1145/1656274.1656278openalex-snapshot
The WEKA data mining software
inferredcites →https://doi.org/10.2174/157340908785747465openalex-snapshot
ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

What points at this work

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

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Reconstruction of biological pathways and metabolic networks from in silico labeled metabolites
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A Short Review of Chemical Reaction Database Systems, Computer‐Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility
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Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis
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Atom Mapping with Constraint Programming
inferred← citeshttps://doi.org/10.1007/s10822-017-0044-3openalex-snapshot
Structure–reactivity modeling using mixture-based representation of chemical reactions
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Assessment of tautomer distribution using the condensed reaction graph approach
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Comparison of logP and logD correction models trained with public and proprietary data sets
inferred← citeshttps://doi.org/10.1007/s12668-017-0499-7openalex-snapshot
Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions
inferred← citeshttps://doi.org/10.1016/j.comptc.2026.116047openalex-snapshot
Interpretable reaction-aware graph learning for rapid screening of liquid organic hydrogen carriers
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00975openalex-snapshot
Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00319openalex-snapshot
Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00286openalex-snapshot
Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00434openalex-snapshot
Machine Learning Guided Atom Mapping of Metabolic Reactions
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00102openalex-snapshot
CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing
inferred← citeshttps://doi.org/10.1021/ci400442fopenalex-snapshot
Algorithm for Reaction Classification
inferred← citeshttps://doi.org/10.1021/ci500698aopenalex-snapshot
Expert System for Predicting Reaction Conditions: The Michael Reaction Case
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Artificial intelligence in synthetic chemistry: achievements and prospects
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Deep learning in retrosynthesis planning: datasets, models and tools
inferred← citeshttps://doi.org/10.1134/s0022476617040023openalex-snapshot
Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach
inferred← citeshttps://doi.org/10.1134/s1070428014040010openalex-snapshot
Structure-reactivity relationships in terms of the condensed graphs of reactions
inferred← citeshttps://doi.org/10.1186/s13015-014-0023-3openalex-snapshot
Atom mapping with constraint programming
inferred← citeshttps://doi.org/10.1186/s13321-020-00476-xopenalex-snapshot
ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding
inferred← citeshttps://doi.org/10.26434/chemrxiv.12058971.v1openalex-snapshot
ReactionCode: a new versatile format for searching, analysis, classification, transform, and encoding/decoding of reactions
inferred← citeshttps://doi.org/10.26434/chemrxiv.12058971.v2openalex-snapshot
ReactionCode: a new versatile format for searching, analysis, classification, transform, and encoding/decoding of reactions
inferred← citeshttps://doi.org/10.26481/dis.20240624dsopenalex-snapshot
Symphonies of metabolomics
inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot
Property-enriched fragment descriptors for adaptive QSAR
inferred← citeshttps://doi.org/10.70675/6da007edz02eaz4e97z8d1bzd4ff2baa1336openalex-snapshot
Espaces chimiques optimaux pour la recherche par similarité, la classification et la modélisation de réactions chimiques représentées par des graphes condensés de réactions
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