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Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds

https://doi.org/10.1021/ci700369e
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What this work says

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

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An Introduction to Medical Statistics.
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Virtual Screening for Bioactive Molecules
inferredcites →https://doi.org/10.1002/9783527613083.ch1openalex-snapshot
High‐Throughput Screening and Virtual Screening: Entry Points to Drug Discovery
inferredcites →https://doi.org/10.1002/9783527613083.ch4openalex-snapshot
Descriptor‐Based Similarity Measures for Screening Chemical Databases
inferredcites →https://doi.org/10.1002/9783527613083.ch5openalex-snapshot
Modelling Structure‐Activity Relationships
inferredcites →https://doi.org/10.1016/0306-4379(88)90027-0openalex-snapshot
Full text retrieval based on syntactic similarities
inferredcites →https://doi.org/10.1016/s1359-6446(05)03703-7openalex-snapshot
Computational chemistry-driven decision making in lead generation
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci025596jopenalex-snapshot
Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion
inferredcites →https://doi.org/10.1021/ci049641uopenalex-snapshot
Virtual Screening of Molecular Databases Using a Support Vector Machine
inferredcites →https://doi.org/10.1021/ci049732ropenalex-snapshot
Lead Hopping Using SVM and 3D Pharmacophore Fingerprints
inferredcites →https://doi.org/10.1021/ci049860fopenalex-snapshot
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
inferredcites →https://doi.org/10.1021/ci049867xopenalex-snapshot
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci050348jopenalex-snapshot
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
inferredcites →https://doi.org/10.1021/ci050432zopenalex-snapshot
Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/ci050457yopenalex-snapshot
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
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/ci960466uopenalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm050468iopenalex-snapshot
Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
inferredcites →https://doi.org/10.1109/icdm.2006.39openalex-snapshot
Comparison of Descriptor Spaces for Chemical Compound Retrieval and Classification
inferredcites →https://doi.org/10.1109/tkde.2005.127openalex-snapshot
Frequent substructure-based approaches for classifying chemical compounds
inferredcites →https://doi.org/10.1109/tkde.2007.46openalex-snapshot
Random-Walk Computation of Similarities between Nodes of a Graph with Application to Collaborative Recommendation
inferredcites →https://doi.org/10.1145/243199.243216openalex-snapshot
Reexamining the cluster hypothesis
inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
inferredcites →https://doi.org/10.1201/9781420035315.ch39openalex-snapshot
Nearest Neighbors in High-Dimensional Spaces
inferredcites →https://doi.org/10.2105/ajph.28.12.1436-bopenalex-snapshot
An Introduction to Medical Statistics
inferredcites →https://doi.org/10.2174/138955706778742768openalex-snapshot
On Scaffolds and Hopping in Medicinal Chemistry
inferredcites →https://doi.org/10.5555/982792.982874openalex-snapshot
A note on the nearest neighbor in growth-restricted metrics
inferredcites →https://doi.org/10.5860/choice.35-5707bopenalex-snapshot
Handbook of discrete and computational geometry

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527645121.ch7openalex-snapshot
Structural‐Similarity‐Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases
inferred← citeshttps://doi.org/10.1002/cem.70067openalex-snapshot
Expanding Multivariate Analysis Principles in Conventional Chemometric Processes
inferred← citeshttps://doi.org/10.1002/chin.200829204openalex-snapshot
ChemInform Abstract: Indirect Similarity Based Methods for Effective Scaffold‐Hopping in Chemical Compounds.
inferred← citeshttps://doi.org/10.1002/cmdc.200800355openalex-snapshot
SHOP: A Method For Structure‐Based Fragment and Scaffold Hopping
inferred← citeshttps://doi.org/10.1002/sam.10037openalex-snapshot
Turbo similarity searching: Effect of fingerprint and dataset on virtual‐screening performance
inferred← citeshttps://doi.org/10.1007/978-1-4419-6045-0openalex-snapshot
Managing and Mining Graph Data
inferred← citeshttps://doi.org/10.1007/978-1-4419-6045-0_19openalex-snapshot
Trends in Chemical Graph Data Mining
inferred← citeshttps://doi.org/10.1007/978-1-4419-6045-0_2openalex-snapshot
Graph Data Management and Mining: A Survey of Algorithms and Applications
inferred← citeshttps://doi.org/10.1007/s41060-017-0064-zopenalex-snapshot
Efficient identification of Tanimoto nearest neighbors
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.02.080openalex-snapshot
Challenging clinically unresponsive medullary thyroid cancer: Discovery and pharmacological activity of novel RET inhibitors
inferred← citeshttps://doi.org/10.1021/acssynbio.6b00136openalex-snapshot
Development of a Transcription Factor-Based Lactam Biosensor
inferred← citeshttps://doi.org/10.1021/ci100050topenalex-snapshot
Extended-Connectivity Fingerprints
inferred← citeshttps://doi.org/10.1021/ci200036mopenalex-snapshot
Automatic Tailoring and Transplanting: A Practical Method that Makes Virtual Screening More Useful
inferred← citeshttps://doi.org/10.1021/ci2003945openalex-snapshot
Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential
inferred← citeshttps://doi.org/10.1021/ci9000376openalex-snapshot
Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods
inferred← citeshttps://doi.org/10.1021/ci900072gopenalex-snapshot
Searching Chemical Space with the Bayesian Idea Generator
inferred← citeshttps://doi.org/10.1021/ci900301vopenalex-snapshot
Assessing Synthetic Accessibility of Chemical Compounds Using Machine Learning Methods
inferred← citeshttps://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferred← citeshttps://doi.org/10.1021/jm100492zopenalex-snapshot
Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
inferred← citeshttps://doi.org/10.1021/jm401045nopenalex-snapshot
Discovery of Pteridin-7(8H)-one-Based Irreversible Inhibitors Targeting the Epidermal Growth Factor Receptor (EGFR) Kinase T790M/L858R Mutant
inferred← citeshttps://doi.org/10.1039/c0md00156bopenalex-snapshot
Global assessment of scaffold hopping potential for current pharmaceutical targets
inferred← citeshttps://doi.org/10.1109/dsaa.2016.23openalex-snapshot
Efficient Identification of Tanimoto Nearest Neighbors
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