Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5610

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5610

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: CHEMBL5610 (TID: 101036), and it has 25 rows and 358 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.

360 features

pXC50 (target)numeric24 unique values
0 missing
molecule_id (row identifier)nominal25 unique values
0 missing
FCFP4_1024b299numeric1 unique values
0 missing
FCFP4_1024b396numeric2 unique values
0 missing
FCFP4_1024b3numeric1 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b30numeric1 unique values
0 missing
FCFP4_1024b531numeric2 unique values
0 missing
FCFP4_1024b300numeric1 unique values
0 missing
FCFP4_1024b589numeric2 unique values
0 missing
FCFP4_1024b301numeric1 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b302numeric1 unique values
0 missing
FCFP4_1024b868numeric2 unique values
0 missing
FCFP4_1024b303numeric1 unique values
0 missing
FCFP4_1024b908numeric2 unique values
0 missing
FCFP4_1024b304numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b305numeric1 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b306numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b307numeric1 unique values
0 missing
FCFP4_1024b10numeric1 unique values
0 missing
FCFP4_1024b308numeric1 unique values
0 missing
FCFP4_1024b100numeric1 unique values
0 missing
FCFP4_1024b309numeric2 unique values
0 missing
FCFP4_1024b1000numeric1 unique values
0 missing
FCFP4_1024b31numeric1 unique values
0 missing
FCFP4_1024b1001numeric1 unique values
0 missing
FCFP4_1024b310numeric1 unique values
0 missing
FCFP4_1024b1002numeric1 unique values
0 missing
FCFP4_1024b311numeric1 unique values
0 missing
FCFP4_1024b1003numeric1 unique values
0 missing
FCFP4_1024b312numeric1 unique values
0 missing
FCFP4_1024b1004numeric1 unique values
0 missing
FCFP4_1024b313numeric2 unique values
0 missing
FCFP4_1024b1005numeric1 unique values
0 missing
FCFP4_1024b314numeric1 unique values
0 missing
FCFP4_1024b1006numeric2 unique values
0 missing
FCFP4_1024b315numeric1 unique values
0 missing
FCFP4_1024b1007numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b318numeric2 unique values
0 missing
FCFP4_1024b101numeric1 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b1010numeric1 unique values
0 missing
FCFP4_1024b32numeric1 unique values
0 missing
FCFP4_1024b1011numeric1 unique values
0 missing
FCFP4_1024b320numeric1 unique values
0 missing
FCFP4_1024b1012numeric1 unique values
0 missing
FCFP4_1024b321numeric1 unique values
0 missing
FCFP4_1024b1013numeric1 unique values
0 missing
FCFP4_1024b322numeric1 unique values
0 missing
FCFP4_1024b1014numeric1 unique values
0 missing
FCFP4_1024b323numeric1 unique values
0 missing
FCFP4_1024b1015numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b328numeric1 unique values
0 missing
FCFP4_1024b102numeric2 unique values
0 missing
FCFP4_1024b329numeric1 unique values
0 missing
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0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b1021numeric1 unique values
0 missing
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0 missing
FCFP4_1024b1022numeric1 unique values
0 missing
FCFP4_1024b331numeric1 unique values
0 missing
FCFP4_1024b1023numeric1 unique values
0 missing
FCFP4_1024b332numeric1 unique values
0 missing
FCFP4_1024b1024numeric1 unique values
0 missing
FCFP4_1024b333numeric1 unique values
0 missing
FCFP4_1024b103numeric1 unique values
0 missing
FCFP4_1024b334numeric1 unique values
0 missing
FCFP4_1024b104numeric1 unique values
0 missing
FCFP4_1024b335numeric1 unique values
0 missing
FCFP4_1024b105numeric1 unique values
0 missing
FCFP4_1024b336numeric1 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b337numeric1 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
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0 missing
FCFP4_1024b108numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b347numeric2 unique values
0 missing
FCFP4_1024b117numeric1 unique values
0 missing
FCFP4_1024b348numeric1 unique values
0 missing
FCFP4_1024b118numeric1 unique values
0 missing
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0 missing
FCFP4_1024b119numeric1 unique values
0 missing
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0 missing
FCFP4_1024b12numeric2 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b351numeric2 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b124numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b361numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b133numeric1 unique values
0 missing
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0 missing
FCFP4_1024b134numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b136numeric1 unique values
0 missing
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0 missing
FCFP4_1024b137numeric1 unique values
0 missing
FCFP4_1024b368numeric1 unique values
0 missing
FCFP4_1024b138numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b37numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b142numeric1 unique values
0 missing
FCFP4_1024b373numeric1 unique values
0 missing
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0 missing
FCFP4_1024b374numeric1 unique values
0 missing
FCFP4_1024b144numeric1 unique values
0 missing
FCFP4_1024b375numeric1 unique values
0 missing
FCFP4_1024b145numeric1 unique values
0 missing
FCFP4_1024b376numeric1 unique values
0 missing
FCFP4_1024b146numeric1 unique values
0 missing
FCFP4_1024b377numeric1 unique values
0 missing
FCFP4_1024b147numeric1 unique values
0 missing
FCFP4_1024b378numeric1 unique values
0 missing
FCFP4_1024b148numeric1 unique values
0 missing
FCFP4_1024b379numeric1 unique values
0 missing
FCFP4_1024b149numeric1 unique values
0 missing
FCFP4_1024b38numeric1 unique values
0 missing
FCFP4_1024b15numeric1 unique values
0 missing
FCFP4_1024b380numeric1 unique values
0 missing
FCFP4_1024b150numeric1 unique values
0 missing
FCFP4_1024b381numeric2 unique values
0 missing
FCFP4_1024b151numeric1 unique values
0 missing
FCFP4_1024b382numeric1 unique values
0 missing
FCFP4_1024b152numeric1 unique values
0 missing
FCFP4_1024b383numeric1 unique values
0 missing
FCFP4_1024b153numeric1 unique values
0 missing
FCFP4_1024b384numeric1 unique values
0 missing
FCFP4_1024b154numeric1 unique values
0 missing
FCFP4_1024b385numeric1 unique values
0 missing
FCFP4_1024b155numeric1 unique values
0 missing
FCFP4_1024b386numeric1 unique values
0 missing
FCFP4_1024b156numeric1 unique values
0 missing
FCFP4_1024b387numeric1 unique values
0 missing
FCFP4_1024b157numeric1 unique values
0 missing
FCFP4_1024b388numeric1 unique values
0 missing
FCFP4_1024b158numeric1 unique values
0 missing
FCFP4_1024b389numeric1 unique values
0 missing
FCFP4_1024b159numeric1 unique values
0 missing
FCFP4_1024b39numeric1 unique values
0 missing
FCFP4_1024b16numeric1 unique values
0 missing
FCFP4_1024b390numeric1 unique values
0 missing
FCFP4_1024b160numeric1 unique values
0 missing
FCFP4_1024b161numeric1 unique values
0 missing
FCFP4_1024b162numeric1 unique values
0 missing
FCFP4_1024b163numeric1 unique values
0 missing
FCFP4_1024b164numeric1 unique values
0 missing
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0 missing
FCFP4_1024b166numeric1 unique values
0 missing
FCFP4_1024b167numeric1 unique values
0 missing
FCFP4_1024b168numeric1 unique values
0 missing
FCFP4_1024b169numeric1 unique values
0 missing
FCFP4_1024b17numeric1 unique values
0 missing
FCFP4_1024b170numeric1 unique values
0 missing
FCFP4_1024b171numeric1 unique values
0 missing
FCFP4_1024b172numeric1 unique values
0 missing
FCFP4_1024b173numeric1 unique values
0 missing
FCFP4_1024b174numeric1 unique values
0 missing
FCFP4_1024b175numeric1 unique values
0 missing
FCFP4_1024b176numeric1 unique values
0 missing
FCFP4_1024b177numeric1 unique values
0 missing
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0 missing
FCFP4_1024b179numeric1 unique values
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FCFP4_1024b18numeric1 unique values
0 missing
FCFP4_1024b180numeric1 unique values
0 missing
FCFP4_1024b181numeric1 unique values
0 missing
FCFP4_1024b182numeric1 unique values
0 missing
FCFP4_1024b183numeric1 unique values
0 missing
FCFP4_1024b184numeric1 unique values
0 missing
FCFP4_1024b185numeric2 unique values
0 missing
FCFP4_1024b186numeric1 unique values
0 missing
FCFP4_1024b187numeric1 unique values
0 missing
FCFP4_1024b188numeric1 unique values
0 missing
FCFP4_1024b189numeric1 unique values
0 missing
FCFP4_1024b19numeric1 unique values
0 missing
FCFP4_1024b190numeric1 unique values
0 missing
FCFP4_1024b191numeric1 unique values
0 missing
FCFP4_1024b192numeric1 unique values
0 missing
FCFP4_1024b193numeric1 unique values
0 missing
FCFP4_1024b194numeric1 unique values
0 missing
FCFP4_1024b195numeric1 unique values
0 missing
FCFP4_1024b196numeric2 unique values
0 missing
FCFP4_1024b197numeric1 unique values
0 missing
FCFP4_1024b198numeric1 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b2numeric1 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b200numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b210numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b223numeric1 unique values
0 missing
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0 missing
FCFP4_1024b225numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b228numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b245numeric1 unique values
0 missing
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0 missing
FCFP4_1024b247numeric1 unique values
0 missing
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0 missing
FCFP4_1024b249numeric1 unique values
0 missing
FCFP4_1024b25numeric1 unique values
0 missing
FCFP4_1024b250numeric2 unique values
0 missing
FCFP4_1024b251numeric1 unique values
0 missing
FCFP4_1024b252numeric1 unique values
0 missing
FCFP4_1024b253numeric1 unique values
0 missing
FCFP4_1024b254numeric1 unique values
0 missing
FCFP4_1024b255numeric1 unique values
0 missing
FCFP4_1024b256numeric1 unique values
0 missing
FCFP4_1024b257numeric1 unique values
0 missing
FCFP4_1024b258numeric1 unique values
0 missing
FCFP4_1024b259numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b262numeric1 unique values
0 missing
FCFP4_1024b263numeric1 unique values
0 missing
FCFP4_1024b264numeric2 unique values
0 missing
FCFP4_1024b265numeric2 unique values
0 missing
FCFP4_1024b266numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b281numeric1 unique values
0 missing
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0 missing
FCFP4_1024b283numeric1 unique values
0 missing
FCFP4_1024b284numeric1 unique values
0 missing
FCFP4_1024b285numeric1 unique values
0 missing
FCFP4_1024b286numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b294numeric1 unique values
0 missing
FCFP4_1024b295numeric1 unique values
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FCFP4_1024b297numeric2 unique values
0 missing
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0 missing

62 properties

25
Number of instances (rows) of the dataset.
360
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
359
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
9.28
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0.09
Mean of means among attributes of the numeric type.
-1.08
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0
First quartile of standard deviation of attributes of the numeric type.
0.02
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
9.64
Second quartile (Median) of kurtosis among attributes of the numeric type.
14.4
Number of attributes divided by the number of instances.
2.07
Mean skewness among attributes of the numeric type.
0
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
0.04
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
3.3
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.98
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
25
Maximum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
6.49
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
9.64
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
99.72
Percentage of numeric attributes.
0
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.49
Minimum skewness among attributes of the numeric type.
0.28
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
5
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
3.3
Third quartile of skewness among attributes of the numeric type.
1.15
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.35
First quartile of kurtosis among attributes of the numeric type.
0
Third quartile of standard deviation of attributes of the numeric type.

12 tasks

1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
Define a new task