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Using Tversky Similarity Searches for Core Hopping: Finding the Needles in the Haystack

https://doi.org/10.1021/ci900092y
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What this work says

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

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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
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Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design
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Distance phenomena in high‐dimensional chemical descriptor spaces: Consequences for similarity‐based approaches
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Scaffold‐Hopping: How Far Can You Jump?
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SR141716A, a potent and selective antagonist of the brain cannabinoid receptor
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Synthesis and biological evaluation of 2,3-diarylthiophenes as selective cox-2 inhibitors. part II: Replacing the heterocycle
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2,3-Diaminopyridine as a platform for designing structurally unique nonpeptide bradykinin B1 receptor antagonists
inferredcites →https://doi.org/10.1016/j.bmcl.2007.04.087openalex-snapshot
Discovery of pyrazine carboxamide CB1 antagonists: The introduction of a hydroxyl group improves the pharmaceutical properties and in vivo efficacy of the series
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Scaffold hopping
inferredcites →https://doi.org/10.1016/s0079-6468(02)41002-8openalex-snapshot
Virtual Screening of Virtual Libraries
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2-Pyridinyl-3-(4-methylsulfonyl)phenylpyridines: Selective and orally active cyclooxygenase-2 inhibitors
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The discovery of rofecoxib, [MK 966, VIOXX®, 4-(4′-methylsulfonylphenyl)-3-phenyl-2(5H)-furanone], an orally active cyclooxygenase-2 inhibitor
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Keynote review: Medicinal chemistry strategies to CB1 cannabinoid receptor antagonists
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SAR Knowledge Bases in Drug Discovery
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The Quest for Bioisosteric Replacements
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Cyclopropylamino Acid Amide as a Pharmacophoric Replacement for 2,3-Diaminopyridine. Application to the Design of Novel Bradykinin B1 Receptor Antagonists
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Development of Orally Bioavailable and CNS Penetrant Biphenylaminocyclopropane Carboxamide Bradykinin B 1 Receptor Antagonists
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Synthesis and Biological Evaluation of the 1,5-Diarylpyrazole Class of Cyclooxygenase-2 Inhibitors: Identification of 4-[5-(4-Methylphenyl)-3- (trifluoromethyl)-1 H -pyrazol-1-yl]benzenesulfonamide (SC-58635, Celecoxib)
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4-[5-Methyl-3-phenylisoxazol-4-yl]- benzenesulfonamide, Valdecoxib: A Potent and Selective Inhibitor of COX-2
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Features of similarity.
inferredcites →https://doi.org/10.5860/choice.41-5919openalex-snapshot
An introduction to chemoinformatics

What points at this work

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

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MOLECULAR SIMILARITY ANALYSIS
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Similarity‐Based Scaffold Hopping Using 2D Fingerprints
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
Similarity Searching Using 2D Structural Fingerprints
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Computational methods for scaffold hopping
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Relaxed triangle inequality ratio of the Sørensen–Dice and Tversky indexes
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Compound Collection Enhancement and Paradigms for High-Throughput Screening — an Update
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Structure-Based Fragment Hopping for Lead Optimization Using Predocked Fragment Database
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Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential
inferred← citeshttps://doi.org/10.1021/ci400106gopenalex-snapshot
Do Not Hesitate to Use Tversky—and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors
inferred← citeshttps://doi.org/10.1021/ci5005702openalex-snapshot
Maximum Common Substructure-Based Data Fusion in Similarity Searching
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/10.1039/c0md00156bopenalex-snapshot
Global assessment of scaffold hopping potential for current pharmaceutical targets
inferred← citeshttps://doi.org/10.1080/07391102.2016.1227726openalex-snapshot
Identification of dual ligands targeting angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-γ by core hopping of telmisartan
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Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors
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Analysis of drug–endogenous human metabolite similarities in terms of their maximum common substructures
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inferred← citeshttps://doi.org/10.3389/fphar.2016.00266openalex-snapshot
MetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous Metabolites
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Machine Learning Approaches for Compound–Target Interaction Prediction: A Review
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Computational Medicinal Chemistry in Fragment-Based Drug Discovery: What, How and When
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