Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL322 (TID: 12687), and it has 1648 rows and 256 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

258 features

pXC50 (target)numeric827 unique values
0 missing
molecule_id (row identifier)nominal1648 unique values
0 missing
FCFP4_1024b234numeric2 unique values
0 missing
FCFP4_1024b981numeric2 unique values
0 missing
FCFP4_1024b541numeric2 unique values
0 missing
FCFP4_1024b512numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b37numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
FCFP4_1024b57numeric2 unique values
0 missing
FCFP4_1024b649numeric2 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b248numeric2 unique values
0 missing
FCFP4_1024b190numeric2 unique values
0 missing
FCFP4_1024b28numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b702numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b630numeric2 unique values
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FCFP4_1024b204numeric2 unique values
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FCFP4_1024b599numeric2 unique values
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FCFP4_1024b182numeric2 unique values
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FCFP4_1024b804numeric2 unique values
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FCFP4_1024b382numeric2 unique values
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FCFP4_1024b820numeric2 unique values
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FCFP4_1024b674numeric2 unique values
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FCFP4_1024b859numeric2 unique values
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FCFP4_1024b376numeric2 unique values
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FCFP4_1024b220numeric2 unique values
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FCFP4_1024b395numeric2 unique values
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FCFP4_1024b444numeric2 unique values
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FCFP4_1024b793numeric2 unique values
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FCFP4_1024b854numeric2 unique values
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FCFP4_1024b139numeric2 unique values
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FCFP4_1024b459numeric2 unique values
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FCFP4_1024b855numeric2 unique values
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FCFP4_1024b4numeric2 unique values
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FCFP4_1024b58numeric2 unique values
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FCFP4_1024b620numeric2 unique values
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FCFP4_1024b88numeric2 unique values
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FCFP4_1024b957numeric2 unique values
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FCFP4_1024b864numeric2 unique values
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FCFP4_1024b385numeric2 unique values
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FCFP4_1024b521numeric2 unique values
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FCFP4_1024b574numeric2 unique values
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FCFP4_1024b525numeric2 unique values
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FCFP4_1024b43numeric2 unique values
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FCFP4_1024b199numeric2 unique values
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FCFP4_1024b602numeric2 unique values
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FCFP4_1024b325numeric2 unique values
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FCFP4_1024b38numeric2 unique values
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FCFP4_1024b976numeric2 unique values
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FCFP4_1024b982numeric2 unique values
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FCFP4_1024b615numeric2 unique values
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FCFP4_1024b899numeric2 unique values
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FCFP4_1024b715numeric2 unique values
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FCFP4_1024b461numeric2 unique values
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FCFP4_1024b514numeric2 unique values
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FCFP4_1024b678numeric2 unique values
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FCFP4_1024b265numeric2 unique values
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FCFP4_1024b437numeric2 unique values
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FCFP4_1024b412numeric2 unique values
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FCFP4_1024b612numeric2 unique values
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FCFP4_1024b1007numeric2 unique values
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FCFP4_1024b318numeric2 unique values
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FCFP4_1024b256numeric2 unique values
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FCFP4_1024b474numeric2 unique values
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FCFP4_1024b420numeric2 unique values
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FCFP4_1024b913numeric2 unique values
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FCFP4_1024b271numeric2 unique values
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FCFP4_1024b686numeric2 unique values
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FCFP4_1024b341numeric2 unique values
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FCFP4_1024b485numeric2 unique values
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FCFP4_1024b538numeric2 unique values
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FCFP4_1024b128numeric2 unique values
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FCFP4_1024b692numeric2 unique values
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FCFP4_1024b682numeric2 unique values
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FCFP4_1024b78numeric2 unique values
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FCFP4_1024b72numeric2 unique values
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FCFP4_1024b651numeric2 unique values
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FCFP4_1024b20numeric2 unique values
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FCFP4_1024b208numeric2 unique values
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FCFP4_1024b515numeric2 unique values
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FCFP4_1024b233numeric2 unique values
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FCFP4_1024b131numeric2 unique values
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FCFP4_1024b471numeric2 unique values
0 missing
FCFP4_1024b9numeric2 unique values
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FCFP4_1024b232numeric2 unique values
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FCFP4_1024b329numeric2 unique values
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FCFP4_1024b731numeric2 unique values
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FCFP4_1024b619numeric2 unique values
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FCFP4_1024b110numeric2 unique values
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FCFP4_1024b778numeric2 unique values
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FCFP4_1024b282numeric2 unique values
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FCFP4_1024b92numeric2 unique values
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FCFP4_1024b136numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
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FCFP4_1024b100numeric2 unique values
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FCFP4_1024b1000numeric2 unique values
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FCFP4_1024b1001numeric2 unique values
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FCFP4_1024b1002numeric2 unique values
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FCFP4_1024b1003numeric2 unique values
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FCFP4_1024b1004numeric2 unique values
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FCFP4_1024b1005numeric2 unique values
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FCFP4_1024b1006numeric2 unique values
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FCFP4_1024b1008numeric2 unique values
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FCFP4_1024b1009numeric2 unique values
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FCFP4_1024b101numeric2 unique values
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FCFP4_1024b1010numeric2 unique values
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FCFP4_1024b1011numeric2 unique values
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FCFP4_1024b1012numeric2 unique values
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FCFP4_1024b1013numeric2 unique values
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FCFP4_1024b1014numeric2 unique values
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FCFP4_1024b1015numeric2 unique values
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FCFP4_1024b1016numeric2 unique values
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FCFP4_1024b1017numeric1 unique values
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FCFP4_1024b1018numeric2 unique values
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FCFP4_1024b1019numeric2 unique values
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FCFP4_1024b102numeric2 unique values
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FCFP4_1024b1020numeric2 unique values
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FCFP4_1024b1021numeric2 unique values
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FCFP4_1024b1022numeric2 unique values
0 missing
FCFP4_1024b1023numeric1 unique values
0 missing
FCFP4_1024b1024numeric1 unique values
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FCFP4_1024b103numeric2 unique values
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FCFP4_1024b105numeric2 unique values
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FCFP4_1024b11numeric2 unique values
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FCFP4_1024b111numeric1 unique values
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FCFP4_1024b119numeric1 unique values
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FCFP4_1024b12numeric2 unique values
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FCFP4_1024b121numeric2 unique values
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FCFP4_1024b123numeric2 unique values
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FCFP4_1024b124numeric2 unique values
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FCFP4_1024b125numeric1 unique values
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FCFP4_1024b126numeric1 unique values
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FCFP4_1024b127numeric2 unique values
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FCFP4_1024b129numeric2 unique values
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FCFP4_1024b13numeric2 unique values
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FCFP4_1024b130numeric2 unique values
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FCFP4_1024b132numeric2 unique values
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FCFP4_1024b133numeric2 unique values
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FCFP4_1024b14numeric2 unique values
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FCFP4_1024b141numeric2 unique values
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FCFP4_1024b142numeric2 unique values
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FCFP4_1024b143numeric1 unique values
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FCFP4_1024b146numeric2 unique values
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FCFP4_1024b149numeric2 unique values
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FCFP4_1024b15numeric2 unique values
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FCFP4_1024b151numeric2 unique values
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FCFP4_1024b152numeric2 unique values
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FCFP4_1024b154numeric2 unique values
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FCFP4_1024b155numeric2 unique values
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FCFP4_1024b156numeric2 unique values
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FCFP4_1024b157numeric1 unique values
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FCFP4_1024b158numeric2 unique values
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FCFP4_1024b159numeric1 unique values
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FCFP4_1024b16numeric2 unique values
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FCFP4_1024b160numeric2 unique values
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FCFP4_1024b161numeric2 unique values
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FCFP4_1024b162numeric2 unique values
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FCFP4_1024b165numeric2 unique values
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FCFP4_1024b167numeric2 unique values
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FCFP4_1024b168numeric1 unique values
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FCFP4_1024b169numeric2 unique values
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FCFP4_1024b17numeric2 unique values
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FCFP4_1024b170numeric2 unique values
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FCFP4_1024b171numeric2 unique values
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FCFP4_1024b172numeric1 unique values
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FCFP4_1024b173numeric2 unique values
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FCFP4_1024b174numeric2 unique values
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FCFP4_1024b184numeric2 unique values
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FCFP4_1024b187numeric2 unique values
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FCFP4_1024b188numeric2 unique values
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FCFP4_1024b189numeric2 unique values
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FCFP4_1024b19numeric1 unique values
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FCFP4_1024b191numeric2 unique values
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FCFP4_1024b192numeric2 unique values
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FCFP4_1024b193numeric2 unique values
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FCFP4_1024b194numeric2 unique values
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FCFP4_1024b195numeric2 unique values
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FCFP4_1024b196numeric2 unique values
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FCFP4_1024b197numeric2 unique values
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FCFP4_1024b198numeric2 unique values
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FCFP4_1024b2numeric2 unique values
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FCFP4_1024b200numeric2 unique values
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FCFP4_1024b201numeric2 unique values
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FCFP4_1024b202numeric2 unique values
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FCFP4_1024b203numeric2 unique values
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FCFP4_1024b205numeric2 unique values
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FCFP4_1024b206numeric2 unique values
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FCFP4_1024b207numeric2 unique values
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FCFP4_1024b209numeric2 unique values
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FCFP4_1024b21numeric2 unique values
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FCFP4_1024b210numeric1 unique values
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FCFP4_1024b211numeric2 unique values
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FCFP4_1024b212numeric2 unique values
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FCFP4_1024b213numeric2 unique values
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FCFP4_1024b214numeric1 unique values
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FCFP4_1024b215numeric2 unique values
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FCFP4_1024b216numeric2 unique values
0 missing
FCFP4_1024b217numeric1 unique values
0 missing
FCFP4_1024b218numeric2 unique values
0 missing
FCFP4_1024b219numeric2 unique values
0 missing
FCFP4_1024b22numeric2 unique values
0 missing
FCFP4_1024b221numeric2 unique values
0 missing
FCFP4_1024b222numeric2 unique values
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FCFP4_1024b223numeric2 unique values
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FCFP4_1024b224numeric2 unique values
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FCFP4_1024b225numeric2 unique values
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FCFP4_1024b226numeric2 unique values
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FCFP4_1024b227numeric2 unique values
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FCFP4_1024b228numeric1 unique values
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FCFP4_1024b229numeric2 unique values
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FCFP4_1024b23numeric2 unique values
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FCFP4_1024b230numeric1 unique values
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FCFP4_1024b231numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
1648
Number of instances (rows) of the dataset.
NumberOfFeatures
258
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
257
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0
First quartile of means among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanKurtosisOfNumericAtts
203.94
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
0.11
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
3.79
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.07
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.13
Average class difference between consecutive instances.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
54.04
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.16
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
10.09
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.01
Second quartile (Median) of means among attributes of the numeric type.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MeanStdDevOfNumericAtts
0.16
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
7.34
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.12
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
1648
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
6.81
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
145.27
Third quartile of kurtosis among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
99.61
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.05
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-18.09
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.39
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
40.6
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
12.13
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.16
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
13.13
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.22
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL322
0 runs - estimation_procedure: 50 times Clustering
Define a new task