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Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching

https://doi.org/10.1021/ci900108d
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What this work says

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

inferredcites →https://doi.org/10.1002/cmdc.200600161openalex-snapshot
Asymmetry of Chemical Similarity
inferredcites →https://doi.org/10.1002/cmdc.200600225openalex-snapshot
Comparison of 2D Fingerprint Methods for Multiple‐Template Similarity Searching on Compound Activity Classes of Increasing Structural Diversity
inferredcites →https://doi.org/10.1002/cmdc.200700050openalex-snapshot
Apparent Asymmetry in Fingerprint Similarity Searching is a Direct Consequence of Differences in Bit Densities and Molecular Size
inferredcites →https://doi.org/10.1007/s008940050109openalex-snapshot
Distribution of Molecular Scaffolds and R-Groups Isolated from Large Compound Databases
inferredcites →https://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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/ci000311topenalex-snapshot
Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations
inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci030287uopenalex-snapshot
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci700314xopenalex-snapshot
Balancing the Influence of Molecular Complexity on Fingerprint Similarity Searching
inferredcites →https://doi.org/10.1021/ci8002045openalex-snapshot
Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics
inferredcites →https://doi.org/10.1021/ci800292dopenalex-snapshot
A Machine Learning Approach to Weighting Schemes in the Data Fusion of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci950169+openalex-snapshot
Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1037/0033-295x.84.4.327openalex-snapshot
Features of similarity.

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781118742785.ch15openalex-snapshot
MOLECULAR SIMILARITY ANALYSIS
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
Similarity Searching Using 2D Structural Fingerprints
inferred← citeshttps://doi.org/10.1016/j.isci.2025.113413openalex-snapshot
Two- and three-dimensional neuropeptidomic landscape in the central nervous system of an invertebrate chordate, Ciona robusta
inferred← citeshttps://doi.org/10.1016/j.jtbi.2011.01.010openalex-snapshot
NL MIND-BEST: A web server for ligands and proteins discovery—Theoretic-experimental study of proteins of Giardia lamblia and new compounds active against Plasmodium falciparum
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00162openalex-snapshot
Chemical Space, Scaffolds, and Halogenated Compounds of CMNPD: A Comprehensive Chemoinformatic Analysis
inferred← citeshttps://doi.org/10.1021/ci1001235openalex-snapshot
Inverse Frequency Weighting of Fragments for Similarity-Based Virtual Screening
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/10.1073/pnas.1500806112openalex-snapshot
Homologous ligands accommodated by discrete conformations of a buried cavity
inferred← citeshttps://doi.org/10.1089/adt.2010.0302openalex-snapshot
Quantification of Hormone Sensitive Lipase Phosphorylation and Colocalization with Lipid Droplets in Murine 3T3L1 and Human Subcutaneous Adipocytes via Automated Digital Microscopy and High-Content Analysis
inferred← citeshttps://doi.org/10.1093/nar/gku1212openalex-snapshot
CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering
inferred← citeshttps://doi.org/10.1186/1758-2946-3-30openalex-snapshot
Structural diversity of biologically interesting datasets: a scaffold analysis approach
inferred← citeshttps://doi.org/10.1186/s13321-015-0103-5openalex-snapshot
Target enhanced 2D similarity search by using explicit biological activity annotations and profiles
inferred← citeshttps://doi.org/10.4236/cmb.2011.11002openalex-snapshot
Chemoinformatic Approaches for Inhibitors of DNA Methyltransferases: Comprehensive Characterization of Screening Libraries
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