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Similarity‐based data mining in files of two‐dimensional chemical structures using fingerprint measures of molecular resemblance
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Outgoing claims: the papers this work cites, builds on, or argues with.
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MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches
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Clustering Methods and Their Uses in Computational Chemistry
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Computer‐Aided Molecular Diversity Analysis and Combinatorial Library Design
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Virtual Screening for Bioactive Molecules
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Similarity methods in chemoinformatics
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Similarity‐Based Virtual Screening with a Bayesian Inference Network
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Ultrafast shape recognition to search compound databases for similar molecular shapes
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Combination Rules for Group Fusion in Similarity‐Based Virtual Screening
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A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
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Parameter Based Methods for Compound Selection from Chemical Databases
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Approaches to Measure Chemical Similarity – a Review
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Enhancing the Effectiveness of Ligand‐Based Virtual Screening Using Data Fusion
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Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review
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Molecular Diversity in Drug Design
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An Introduction To Chemoinformatics
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Molecular Similarity Measures
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Enhancing the diversity of a corporate database using chemical database clustering and analysis
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A graph theoretical approach to structure-property and structure-activity correlations
inferredcites →https://doi.org/10.1007/bf01718702openalex-snapshot
Optimization and visualization of molecular diversity of combinatorial libraries
inferredcites →https://doi.org/10.1007/bf03380182openalex-snapshot
Dissimilarity-based compound selection techniques
inferredcites →https://doi.org/10.1007/s10822-009-9285-0openalex-snapshot
Analysis and use of fragment-occurrence data in similarity-based virtual screening
inferredcites →https://doi.org/10.1007/s11030-006-8697-1openalex-snapshot
Molecular similarity and diversity in chemoinformatics: From theory to applications
inferredcites →https://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
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Similarity and clustering in chemical information systems
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Integrating virtual screening in lead discovery
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Similarity-based virtual screening using 2D fingerprints
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Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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Assessing the reliability of a QSAR model's predictions
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Hose — a novel substructure code
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Novel algorithms for the optimization of molecular diversity of combinatorial libraries
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Combinatorial library design for diversity, cost efficiency, and drug-like character
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Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures
inferredcites →https://doi.org/10.1016/s1093-3263(98)00008-4openalex-snapshot
Comparison of algorithms for dissimilarity-based compound selection
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Why do we need so many chemical similarity search methods?
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Computational methods for the prediction of ‘drug-likeness’
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Chapter 8 Machine Learning in Computational Chemistry
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Similarity searching on CAS Registry substances. 1. Global molecular property and generic atom triangle geometric searching
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Similarity Searching and Clustering of Chemical-Structure Databases Using Molecular Property Data
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Using a Genetic Algorithm To Suggest Combinatorial Libraries
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DARC substructure search system: a new approach to chemical information
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Implementation of nearest-neighbor searching in an online chemical structure search system
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Implementation of nonhierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output
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Computer storage and retrieval of generic chemical structures in patents. 8. Reduced chemical graphs and their applications in generic chemical structure retrieval
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Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci034207yopenalex-snapshot
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
inferredcites →https://doi.org/10.1021/ci049615wopenalex-snapshot
Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model
inferredcites →https://doi.org/10.1021/ci049782wopenalex-snapshot
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
inferredcites →https://doi.org/10.1021/ci0500029openalex-snapshot
A Hierarchical Clustering Approach for Large Compound Libraries
inferredcites →https://doi.org/10.1021/ci050357sopenalex-snapshot
Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation
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Chemoinformatics: Past, Present, and Future†
inferredcites →https://doi.org/10.1021/ci100062nopenalex-snapshot
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
inferredcites →https://doi.org/10.1021/ci1001235openalex-snapshot
Inverse Frequency Weighting of Fragments for Similarity-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci60019a009openalex-snapshot
A Screen Set Generation Algorithm
inferredcites →https://doi.org/10.1021/ci600219nopenalex-snapshot
A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition
inferredcites →https://doi.org/10.1021/ci6004004openalex-snapshot
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci7004498openalex-snapshot
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
inferredcites →https://doi.org/10.1021/ci8000259openalex-snapshot
Quantifying the Relationships among Drug Classes
inferredcites →https://doi.org/10.1021/ci800326zopenalex-snapshot
Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data
inferredcites →https://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
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/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm051139topenalex-snapshot
Robust Ligand-Based Modeling of the Biological Targets of Known Drugs
inferredcites →https://doi.org/10.1021/jm060167oopenalex-snapshot
Do Structurally Similar Ligands Bind in a Similar Fashion?
inferredcites →https://doi.org/10.1021/jm0603365openalex-snapshot
Comparison of Shape-Matching and Docking as Virtual Screening Tools
inferredcites →https://doi.org/10.1021/jm100492zopenalex-snapshot
Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
inferredcites →https://doi.org/10.1021/jm900817uopenalex-snapshot
Three-Dimensional Pharmacophore Methods in Drug Discovery
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm970033yopenalex-snapshot
Designing Combinatorial Library Mixtures Using a Genetic Algorithm
inferredcites →https://doi.org/10.1021/jm970403iopenalex-snapshot
New Methodology for Profiling Combinatorial Libraries and Screening Sets: Cleaning Up the Design Process with HARPick
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New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
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Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1023/a:1008130001697openalex-snapshot
Property distribution of drug-related chemical databases*
inferredcites →https://doi.org/10.1023/a:1016387816342openalex-snapshot
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases
inferredcites →https://doi.org/10.1023/a:1020837112154openalex-snapshot
Multiobjective optimization of combinatorial libraries
inferredcites →https://doi.org/10.1023/a:1021271615909openalex-snapshot
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
inferredcites →https://doi.org/10.1023/a:1027221424359openalex-snapshot
Similarity and Dissimilarity: A Medicinal Chemist's View
inferredcites →https://doi.org/10.1023/a:1027232610247openalex-snapshot
Novel software tools for chemical diversity
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
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Hierarchical Grouping to Optimize an Objective Function
inferredcites →https://doi.org/10.1080/10629369508234009openalex-snapshot
An Investigation of Clustering as a Tool in Quantitative Structure-Activity Relationships (QSARS)
inferredcites →https://doi.org/10.1093/bfgp/1.1.109openalex-snapshot
Virtual Screening: An Alternative or Complement to High Throughput Screening?
inferredcites →https://doi.org/10.1109/t-c.1973.223640openalex-snapshot
Clustering Using a Similarity Measure Based on Shared Near Neighbors
inferredcites →https://doi.org/10.1126/science.132.3434.1115openalex-snapshot
A Computer Program for Classifying Plants
inferredcites →https://doi.org/10.1198/004017002317375064openalex-snapshot
A Modification of the Jaccard–Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings
inferredcites →https://doi.org/10.1201/9781420028775openalex-snapshot
Virtual Screening in Drug Discovery
inferredcites →https://doi.org/10.1385/1-59259-802-1:335openalex-snapshot
Designing Combinatorial Libraries Optimized on Multiple Objectives
inferredcites →https://doi.org/10.1517/17460441.2.4.423openalex-snapshot
Chemical similarity searches: when is complexity justified?
inferredcites →https://doi.org/10.1517/17460441.2010.517832openalex-snapshot
How similar are those molecules after all? Use two descriptors and you will have three different answers
inferredcites →https://doi.org/10.2174/1386207024607338openalex-snapshot
Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings
inferredcites →https://doi.org/10.2174/1386207043328706openalex-snapshot
Virtual Screening Methods that Complement HTS
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On Scaffolds and Hopping in Medicinal Chemistry
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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The Calculation of Molecular Structural Similarity: Principles and Practice
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Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets
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Exact solution for minimization of root mean square deviation with G-RMSD to determine molecular similarity
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A palette of fluorophores that are differentially accumulated by wild-type and mutant strains of Escherichia coli: surrogate ligands for profiling bacterial membrane transporters
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Comparison of Similarity Coefficients for Chemical Database Retrieval
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Improving molecular fingerprint similarity via enhanced folding
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Condorcet and borda count fusion method for ligand-based virtual screening
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G-RMSD: Root Mean Square Deviation Based Method for Three-Dimensional Molecular Similarity Determination
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IMPROVING MOLECULAR FINGERPRINT SIMILARITY VIA ENHANCED FOLDING
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Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research
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Comparative Analysis of Binary Similarity Measures for Compound Identification in Mass Spectrometry-Based Metabolomics
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Metabolic Connectome and Its Role in the Prediction, Diagnosis, and Treatment of Complex Diseases
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VAE-Sim: A Novel Molecular Similarity Measure Based on a Variational Autoencoder
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FragNet, a Contrastive Learning-Based Transformer Model for Clustering, Interpreting, Visualizing, and Navigating Chemical Space
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