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Compounds
Samples
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Analysis scope
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Docking target
All targets
T02
T03
T04
T06
T07
T08
T09
T10
T11
T12
T13
T14
T15
T16
T17
T18
T19
T20
T21
Projection to open
PCA
t-SNE
UMAP
PaCMAP
uGTM
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Scaffold variant
RDKit BM
True BM
Bajorath BM
RDKit generic / CSK
True CSK
Top N scaffolds
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Clustering method
Butina (Tanimoto)
DBSCAN
K-Means
Agglomerative (Ward)
Gaussian Mixture
Spectral Clustering
Birch
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Tanimoto threshold
Epsilon (ε)
K (clusters)
K (clusters)
Components
K (clusters)
K (clusters)
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