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Similarity Searching Using Reduced Graphs
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1021/ci00002a011openalex-snapshot
Computer storage and retrieval of generic chemical structures in patents. 13. Reduced graph generation
inferredcites →https://doi.org/10.1021/ci00002a012openalex-snapshot
A LISP program for the generation of IUPAC names from chemical structures
inferredcites →https://doi.org/10.1021/ci00010a009openalex-snapshot
Automatic identification of molecular similarity using reduced-graph representation of chemical structure
inferredcites →https://doi.org/10.1021/ci0001482openalex-snapshot
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
inferredcites →https://doi.org/10.1021/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
inferredcites →https://doi.org/10.1021/ci00017a016openalex-snapshot
Similarity searching on CAS Registry substances. 2. 2D structural similarity
inferredcites →https://doi.org/10.1021/ci00046a003openalex-snapshot
Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci00054a008openalex-snapshot
Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors
inferredcites →https://doi.org/10.1021/ci0255937openalex-snapshot
Further Development of Reduced Graphs for Identifying Bioactive Compounds
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
inferredcites →https://doi.org/10.1021/ci990263gopenalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors
inferredcites →https://doi.org/10.1021/jm950800yopenalex-snapshot
Molecular Similarity Based on DOCK-Generated Fingerprints
inferredcites →https://doi.org/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1023/a:1011144622059openalex-snapshot
Similarity searching in large combinatorial chemistry spaces
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Virtual Screening in Drug Discovery
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Data Mining Approaches for Compound Selection and Iterative Screening
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Predicting the Polypharmacology of Drugs: Identifying New Uses through Chemoinformatics, Structural Informatics, and Molecular Modeling‐Based Approaches
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Applied Virtual Screening: Strategies, Recommendations, and Caveats
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Ligand‐Based Virtual Screening
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Structural‐Similarity‐Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases
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Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
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Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
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Similarity methods in chemoinformatics
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Similarity Searching Using Reduced Graphs.
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Molecular similarity and diversity approaches in chemoinformatics
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Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis
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Fragment-based similarity searching with infinite color space
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Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization
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The Development of Novel Chemical Fragment‐Based Descriptors Using Frequent Common Subgraph Mining Approach and Their Application in QSAR Modeling
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The Calculation of Molecular Structural Similarity: Principles and Practice
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Chemoinformatics at the University of Sheffield 2002–2014
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Navigating pharmacophore space to identify activity discontinuities: A case study with BCR‐ABL
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FlexX‐Scan: Fast, structure‐based virtual screening
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Scaffold‐Hopping: How Far Can You Jump?
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Predicting the similarity search performance of fingerprints and their combination with molecular property descriptors using probabilistic and information theoretic modeling
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Representation of chemical structures
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Molecule Ideation Using Matched Molecular Pairs
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Molecular Similarity Concepts and Search Calculations
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Optimization of the MAD Algorithm for Virtual Screening
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Reduced Graphs and Their Applications in Chemoinformatics
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Protein-protein interactions: analysis and prediction
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A Tree Based Method for the Rapid Screening of Chemical Fingerprints
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Data Structures for Accelerating Tanimoto Queries on Real Valued Vectors
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A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers
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Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?
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FTree query construction for virtual screening: a statistical analysis
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De novo design by pharmacophore-based searches in fragment spaces
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Molecular similarity and diversity in chemoinformatics: From theory to applications
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Compound Selection Using Measures of Similarity and Dissimilarity
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Library Design: Reactant and Product-Based Approaches
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Seven Transmembrane G Protein-Coupled Receptors: Insights for Drug Design from Structure and Modeling
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Library Design: Reactant and Product-Based Approaches
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Chemical Similarity and Substructure Searches
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High-throughput virtual screening and microsecond MD simulations to identify potential sugar mimic of the solute-binding protein BlAXBP of the ABC transporter from Bifidobacterium animalis subsp. Lactis
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Can graph similarity metrics be helpful for analogue identification as part of a read-across approach?
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Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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Machine-learning approaches in drug discovery: methods and applications
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Selective Toll-like receptor 7 agonists with novel chromeno[3,4-d]imidazol-4(1H)-one and 2-(trifluoromethyl)quinoline/ quinazoline-4-amine scaffolds
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Clique-detection models in computational biochemistry and genomics
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Discovery of the new alpha-glucosidase inhibitor with therapeutic potential in type 2 diabetes mellitus by a novel high-throughput virtual screening and free energy evaluation
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iCDI-PseFpt: Identify the channel–drug interaction in cellular networking with PseAAC and molecular fingerprints
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An algebraic view of the relation between largest common subtrees and smallest common supertrees
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Novel technologies for virtual screening
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Deciphering a Pharmacophore Network: A Case Study Using BCR-ABL Data
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Differential Multimolecule Fingerprint for Similarity Search─Making Use of Active and Inactive Compound Sets in Virtual Screening
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LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors
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qMol: A Web Server for Efficient Molecular Queries Using Fragment-Based Reduced Graphs
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De Novo Molecule Design by Translating from Reduced Graphs to SMILES
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Ligand-Based Virtual Screening Using Graph Edit Distance as Molecular Similarity Measure
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The Pharmacophore Network: A Computational Method for Exploring Structure–Activity Relationships from a Large Chemical Data Set
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Glycan Fingerprints: Calculating Diversity in Glycan Libraries
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Further Development of Reduced Graphs for Identifying Bioactive Compounds
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Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 2. Application to Clustering of Chemical Databases
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Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening
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Unsupervised 3D Ring Template Searching as an Ideas Generator for Scaffold Hopping: Use of the LAMDA, RigFit, and Field-Based Similarity Search (FBSS) Methods
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The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
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A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening
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Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
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Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry
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ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
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Training Similarity Measures for Specific Activities: Application to Reduced Graphs
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Diversity Space and Its Application to Library Selection and Design
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Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC
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Assessment of Molecular Similarity from the Analysis of Randomly Generated Structural Fragment Populations
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Improving Similarity-Driven Library Design: Customized Matching and Regioselective Feature Trees
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PLS-DA - Docking Optimized Combined Energetic Terms (PLSDA-DOCET) Protocol: A Brief Evaluation
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Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening
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inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation
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Emerging Pattern Mining To Aid Toxicological Knowledge Discovery
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Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4Receptors
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Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
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Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs
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SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering
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Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps
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MolDiA: A Novel Molecular Diversity Analysis Tool. 1. Principles and Architecture
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A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS
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Mapping of Activity-Specific Fragment Pathways Isolated from Random Fragment Populations Reveals the Formation of Coherent Molecular Cores
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Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
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Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries
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Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models
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Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data
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Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
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Mining Statistically Significant Molecular Substructures for Efficient Molecular Classification
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Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening
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LoFT: Similarity-Driven Multiobjective Focused Library Design
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Molecular Graph Augmentation with Rings and Functional Groups
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A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
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Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
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Design of a High Fragment Efficiency Library by Molecular Graph Theory
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t-SMILES: a fragment-based molecular representation framework for de novo ligand design
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Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
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Molecular Similarity Analysis in Virtual Screening
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METHODS FOR EFFECTIVE VIRTUAL SCREENING AND SCAFFOLD-HOPPING IN CHEMICAL COMPOUNDS
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iEzy-Drug: A Web Server for Identifying the Interaction between Enzymes and Drugs in Cellular Networking
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SNPFile – A software library and file format for large scale association mapping and population genetics studies
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A tree-based method for the rapid screening of chemical fingerprints
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Predicting the points of interaction of small molecules in the NF-κB pathway
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Small Molecule Subgraph Detector (SMSD) toolkit
inferred← citeshttps://doi.org/10.1186/1758-2946-1-14openalex-snapshot
Optimal assignment methods for ligand-based virtual screening
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A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
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Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge
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A visual approach for analysis and inference of molecular activity spaces
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Application of deep metric learning to molecular graph similarity
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Visualising lead optimisation series using reduced graphs
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iGPCR-Drug: A Web Server for Predicting Interaction between GPCRs and Drugs in Cellular Networking
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Virtual screening of chemical libraries for drug discovery
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Application of deep metric learning to molecular similarity
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Implementation of Omics Approaches in Unravelling the Potency of Cordyceps militaris in Drug Discovery
inferred← citeshttps://doi.org/10.2174/138620709788167926openalex-snapshot
Virtual Screening with Support Vector Machines and Structure Kernels
inferred← citeshttps://doi.org/10.2174/156802611795429130openalex-snapshot
Rapid Analysis of Pharmacology for Infectious Diseases
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Learning the Edit Costs of Graph Edit Distance Applied to Ligand-Based Virtual Screening
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Ligand Based Virtual Screening of Molecular Compounds in Drug Discovery Using GCAN Fingerprint and Ensemble Machine Learning Algorithm
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Ligand-Based Virtual Screening Based on the Graph Edit Distance
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DeCAF—Discrimination, Comparison, Alignment Tool for 2D PHarmacophores
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UnbiasedDTI: Mitigating Real-World Bias of Drug-Target Interaction Prediction by Using Deep Ensemble-Balanced Learning
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Graph Applications in Chemoinformatics and Structural Bioinformatics
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Graph Applications in Chemoinformatics and Structural Bioinformatics
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Virtual Screening Methods Based on Bayesian Statistics
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Graph-Based Similarity Concepts in Virtual Screening
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Semantic Similarity in Cheminformatics
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Mise en place d'une approche de criblage de fragments pour la découverte de molécules à visée thérapeutique : application à la conception d'inhibiteurs des cyclophilines humaines.
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Développement d’outils statistiques d’évaluation de méthodes de criblage virtuel : courbes de prédictivité & Screening Explorer
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Algorithmique de graphes pour la similarité structurelle de molécules et de réactions
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Les triplets pharmacophoriques flous : développement et applications
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