Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL318 (TID: 12512), and it has 2866 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)numeric1345 unique values
0 missing
molecule_id (row identifier)nominal2866 unique values
0 missing
FCFP4_1024b161numeric2 unique values
0 missing
FCFP4_1024b832numeric2 unique values
0 missing
FCFP4_1024b577numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
FCFP4_1024b979numeric2 unique values
0 missing
FCFP4_1024b460numeric2 unique values
0 missing
FCFP4_1024b796numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
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FCFP4_1024b7numeric2 unique values
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FCFP4_1024b471numeric2 unique values
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FCFP4_1024b733numeric2 unique values
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FCFP4_1024b640numeric2 unique values
0 missing
FCFP4_1024b571numeric2 unique values
0 missing
FCFP4_1024b244numeric2 unique values
0 missing
FCFP4_1024b314numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b328numeric2 unique values
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FCFP4_1024b4numeric2 unique values
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FCFP4_1024b425numeric2 unique values
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FCFP4_1024b332numeric2 unique values
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FCFP4_1024b37numeric2 unique values
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FCFP4_1024b209numeric2 unique values
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FCFP4_1024b913numeric2 unique values
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FCFP4_1024b20numeric2 unique values
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FCFP4_1024b853numeric2 unique values
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FCFP4_1024b155numeric2 unique values
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FCFP4_1024b18numeric2 unique values
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FCFP4_1024b920numeric2 unique values
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FCFP4_1024b496numeric2 unique values
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FCFP4_1024b87numeric2 unique values
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FCFP4_1024b961numeric2 unique values
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FCFP4_1024b601numeric2 unique values
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FCFP4_1024b10numeric2 unique values
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FCFP4_1024b1020numeric2 unique values
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FCFP4_1024b160numeric2 unique values
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FCFP4_1024b153numeric2 unique values
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FCFP4_1024b1009numeric2 unique values
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FCFP4_1024b758numeric2 unique values
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FCFP4_1024b811numeric2 unique values
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FCFP4_1024b685numeric2 unique values
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FCFP4_1024b107numeric2 unique values
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FCFP4_1024b933numeric2 unique values
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FCFP4_1024b695numeric2 unique values
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FCFP4_1024b861numeric2 unique values
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FCFP4_1024b712numeric2 unique values
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FCFP4_1024b760numeric2 unique values
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FCFP4_1024b330numeric2 unique values
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FCFP4_1024b220numeric2 unique values
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FCFP4_1024b703numeric2 unique values
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FCFP4_1024b985numeric2 unique values
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FCFP4_1024b566numeric2 unique values
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FCFP4_1024b437numeric2 unique values
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FCFP4_1024b798numeric2 unique values
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FCFP4_1024b986numeric2 unique values
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FCFP4_1024b96numeric2 unique values
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FCFP4_1024b776numeric2 unique values
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FCFP4_1024b152numeric2 unique values
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FCFP4_1024b689numeric2 unique values
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FCFP4_1024b651numeric2 unique values
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FCFP4_1024b688numeric2 unique values
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FCFP4_1024b829numeric2 unique values
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FCFP4_1024b548numeric2 unique values
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FCFP4_1024b773numeric2 unique values
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FCFP4_1024b409numeric2 unique values
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FCFP4_1024b222numeric2 unique values
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FCFP4_1024b271numeric2 unique values
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FCFP4_1024b532numeric2 unique values
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FCFP4_1024b8numeric2 unique values
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FCFP4_1024b714numeric2 unique values
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FCFP4_1024b643numeric2 unique values
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FCFP4_1024b583numeric2 unique values
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FCFP4_1024b50numeric2 unique values
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FCFP4_1024b482numeric2 unique values
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FCFP4_1024b908numeric2 unique values
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FCFP4_1024b183numeric2 unique values
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FCFP4_1024b492numeric2 unique values
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FCFP4_1024b70numeric2 unique values
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FCFP4_1024b942numeric2 unique values
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FCFP4_1024b453numeric2 unique values
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FCFP4_1024b900numeric2 unique values
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FCFP4_1024b441numeric2 unique values
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FCFP4_1024b206numeric2 unique values
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FCFP4_1024b357numeric2 unique values
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FCFP4_1024b316numeric2 unique values
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FCFP4_1024b580numeric2 unique values
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FCFP4_1024b232numeric2 unique values
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FCFP4_1024b154numeric2 unique values
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FCFP4_1024b139numeric2 unique values
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FCFP4_1024b728numeric2 unique values
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FCFP4_1024b847numeric2 unique values
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FCFP4_1024b574numeric2 unique values
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FCFP4_1024b336numeric2 unique values
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FCFP4_1024b686numeric2 unique values
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FCFP4_1024b799numeric2 unique values
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FCFP4_1024b229numeric2 unique values
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FCFP4_1024b630numeric2 unique values
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FCFP4_1024b283numeric2 unique values
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FCFP4_1024b870numeric2 unique values
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FCFP4_1024b764numeric2 unique values
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FCFP4_1024b929numeric2 unique values
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FCFP4_1024b753numeric2 unique values
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FCFP4_1024b263numeric2 unique values
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FCFP4_1024b524numeric2 unique values
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FCFP4_1024b726numeric2 unique values
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FCFP4_1024b859numeric2 unique values
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FCFP4_1024b490numeric2 unique values
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FCFP4_1024b981numeric2 unique values
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FCFP4_1024b489numeric2 unique values
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FCFP4_1024b318numeric2 unique values
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FCFP4_1024b867numeric2 unique values
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FCFP4_1024b999numeric2 unique values
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FCFP4_1024b76numeric2 unique values
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FCFP4_1024b996numeric2 unique values
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FCFP4_1024b797numeric2 unique values
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FCFP4_1024b778numeric2 unique values
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FCFP4_1024b28numeric2 unique values
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FCFP4_1024b115numeric2 unique values
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FCFP4_1024b967numeric2 unique values
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FCFP4_1024b307numeric2 unique values
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FCFP4_1024b487numeric2 unique values
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FCFP4_1024b276numeric2 unique values
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FCFP4_1024b386numeric2 unique values
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FCFP4_1024b255numeric2 unique values
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FCFP4_1024b1numeric2 unique values
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FCFP4_1024b100numeric2 unique values
0 missing
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_1024b1007numeric2 unique values
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FCFP4_1024b1008numeric2 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_1024b1021numeric2 unique values
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FCFP4_1024b1024numeric1 unique values
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FCFP4_1024b11numeric2 unique values
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FCFP4_1024b114numeric2 unique values
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FCFP4_1024b116numeric2 unique values
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FCFP4_1024b117numeric2 unique values
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FCFP4_1024b118numeric2 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_1024b122numeric2 unique values
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FCFP4_1024b123numeric2 unique values
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FCFP4_1024b124numeric1 unique values
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FCFP4_1024b125numeric1 unique values
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FCFP4_1024b126numeric2 unique values
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FCFP4_1024b127numeric1 unique values
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FCFP4_1024b128numeric2 unique values
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FCFP4_1024b129numeric2 unique values
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FCFP4_1024b130numeric2 unique values
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FCFP4_1024b131numeric2 unique values
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FCFP4_1024b132numeric2 unique values
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FCFP4_1024b133numeric2 unique values
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FCFP4_1024b134numeric2 unique values
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FCFP4_1024b135numeric2 unique values
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FCFP4_1024b136numeric1 unique values
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FCFP4_1024b137numeric2 unique values
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FCFP4_1024b138numeric2 unique values
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FCFP4_1024b14numeric2 unique values
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FCFP4_1024b140numeric2 unique values
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FCFP4_1024b141numeric2 unique values
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FCFP4_1024b142numeric2 unique values
0 missing
FCFP4_1024b144numeric1 unique values
0 missing
FCFP4_1024b145numeric2 unique values
0 missing
FCFP4_1024b146numeric1 unique values
0 missing
FCFP4_1024b147numeric2 unique values
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FCFP4_1024b148numeric2 unique values
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FCFP4_1024b149numeric2 unique values
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FCFP4_1024b15numeric2 unique values
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FCFP4_1024b150numeric2 unique values
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FCFP4_1024b151numeric2 unique values
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FCFP4_1024b156numeric2 unique values
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FCFP4_1024b158numeric2 unique values
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FCFP4_1024b159numeric2 unique values
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FCFP4_1024b16numeric1 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
2866
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.
MaxSkewnessOfNumericAtts
53.54
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
9.63
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.2
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.8
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.33
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.01
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
112.51
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
0.13
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
2.15
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.14
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
23.74
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.09
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
7.18
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.03
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.22
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
5.04
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.17
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
2866
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
6.34
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
90.7
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
0.13
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-8.63
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318
0 runs - estimation_procedure: 50 times Clustering
Define a new task