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The Centroid Approximation for Mixtures: Calculating Similarity and Deriving Structure−Activity Relationships

https://doi.org/10.1021/ci000045j
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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/qsar.19950140602openalex-snapshot
A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases
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Extending the trend vector: The trend matrix and sample-based partial least squares
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Using a Genetic Algorithm To Suggest Combinatorial Libraries
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Computer code for producing Eh-pH plots of equilibrium chemical systems
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Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors
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/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
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Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
inferredcites →https://doi.org/10.1021/ci980185hopenalex-snapshot
Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets
inferredcites →https://doi.org/10.1021/cr9402081openalex-snapshot
Synthesis and Applications of Small Molecule Libraries
inferredcites →https://doi.org/10.2307/1269137openalex-snapshot
Similarity and Clustering in Chemical Information Systems

What points at this work

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

inferred← citeshttps://doi.org/10.1002/0471266949.bmc005openalex-snapshot
Combinatorial Library Design, Molecular Similarity, and Diversity Applications
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ChemInform Abstract: The Centroid Approximation for Mixtures: Calculating Similarity and Deriving Structure—Activity Relationships.
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Bayesian Inference Network Significantly Improves the Effectiveness of Similarity Searching Using Multiple 2D Fingerprints and Multiple Reference Structures
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Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches
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Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
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Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
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Application of the QSPR Approach to the Boiling Points of Azeotropes
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TVscreen: Trend Vector Virtual SCREENing of Large Commercial Compounds Collections
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Chemogenomic Analysis Identifies Macbecin II as a Compound Specific for SMAD4‐Negative Colon Cancer Cells
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A classification model to predict synergism/antagonism of cytotoxic mixtures using protein-drug docking scores
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