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Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches

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What this work says

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

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Genome‐Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

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ISIDA Property‐Labelled Fragment Descriptors

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Neighborhood Behavior. Fuzzy Molecular Descriptors and their Influence on the Relationship between Structural Similarity and Property Similarity

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Beyond Accuracy, F-Score and ROC: A Family of Discriminant Measures for Performance Evaluation

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Neighborhood Preservation in Nonlinear Projection Methods: An Experimental Study

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Comparing self-organizing maps

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Fragment Descriptors in Structure–Property Modeling and Virtual Screening

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Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

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Local neighborhood behavior in a combinatorial library context

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Structure-property modelling of complex formation of strontium with organic ligands in water

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An introduction to ROC analysis

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Neural maps and topographic vector quantization

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Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures

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Description of organic reactions based on imaginary transition structures. 1. Introduction of new concepts

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The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies

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Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces−A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles

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Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces−A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics

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Quantitative Structure−Property Relationship Modeling of β-Cyclodextrin Complexation Free Energies

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A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches

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Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers

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Fuzzy Tricentric Pharmacophore Fingerprints. 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes

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Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure−Activity Relationships

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Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases

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Analysis of Neighborhood Behavior in Lead Optimization and Array Design

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Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites

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Chemical Similarity Searching

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Knowledge Discovery in Reaction Databases: Landscaping Organic Reactions by a Self-Organizing Neural Network

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One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation

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Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors

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The Photochemical Reaction of 1,3,4,6-Tetraphenylhexatriene

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Benzocyclo-octenes. Part 5. Thermal rearrangements of benzocyclo-octenes to benzo[a]cyclopropa[c,d]pentalenes

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Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps

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Quantifying the neighborhood preservation of self-organizing feature maps

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Topology preservation in self-organizing feature maps: exact definition and measurement

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pROC: an open-source package for R and S+ to analyze and compare ROC curves

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“In Silico” Design of Potential Anti-HIV Actives Using Fragment Descriptors

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ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

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Indices to Evaluate Self-Organizing Maps for Structures

What points at this work

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

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Representation of Chemical Reactions

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Computergestützte Syntheseplanung: Das Ende vom Anfang

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Modelling Chemical Reasoning to Predict and Invent Reactions

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Computer‐Aided Synthesis Planning (CASP) and Machine Learning: Optimizing Chemical Reaction Conditions

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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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Modern chemical graph theory

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Machine Learning Applications in Chemical Kinetics and Thermochemistry

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Structure–reactivity modeling using mixture-based representation of chemical reactions

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Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions

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Molecular similarity: Theory, applications, and perspectives

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Generative Modeling to Predict Multiple Suitable Conditions for Chemical Reactions

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Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis

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Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

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

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Do Not Hesitate to Use Tversky—and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors

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Algorithm for Reaction Classification

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Expert System for Predicting Reaction Conditions: The Michael Reaction Case

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Precise atom-to-atom mapping for organic reactions via human-in-the-loop machine learning

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Deep learning in retrosynthesis planning: datasets, models and tools

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Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach

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ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding

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Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity

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Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling

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Molecular Similarity: Theory, Applications, and Perspectives

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ReactionCode: a new versatile format for searching, analysis, classification, transform, and encoding/decoding of reactions

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ReactionCode: a new versatile format for searching, analysis, classification, transform, and encoding/decoding of reactions

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Predicting Synergism of Cancer Drug Combinations Using NCI-ALMANAC Data

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Additional file 1 of Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity

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New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction

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Property-enriched fragment descriptors for adaptive QSAR

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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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Predictive models for kinetic and thermodynamic parameters of reactions

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