Compounds
Compound Sets
Custom Sets
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Compounds + Targets (.xlsx)
Compounds (.csv)
Targets (.csv)
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Cluster by
Physico-chemical properties
Morgan FPS (ECFP4)
Target classes
Selected target classes
ChEMBL target ontology main nodes
GtoPdb target ontology main nodes
Pathway classes
Selected pathway classes
Reactome pathway ontology main nodes
Fingerprint
Morgan (ECFP4)
MACCS keys
Torsion fingerprint
Dimensionality reduction method
PCA
UMAP (< 10000)
Chemical space network (< 1500)
Similarity threshold
Max NN
Scaffold type
Murcko Scaffold (MS)
Generic MS
MS from generic compound
Color by
Percentile
Value
Min
Middle
Max
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