Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033

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: CHEMBL4033 (TID: 11346), and it has 133 rows and 410 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.

412 features

pXC50 (target)numeric68 unique values
0 missing
molecule_id (row identifier)nominal133 unique values
0 missing
FCFP4_1024b304numeric1 unique values
0 missing
FCFP4_1024b61numeric2 unique values
0 missing
FCFP4_1024b305numeric1 unique values
0 missing
FCFP4_1024b890numeric2 unique values
0 missing
FCFP4_1024b306numeric1 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b307numeric1 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b308numeric1 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b309numeric1 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_1024b1002numeric2 unique values
0 missing
FCFP4_1024b311numeric1 unique values
0 missing
FCFP4_1024b1003numeric1 unique values
0 missing
FCFP4_1024b312numeric1 unique values
0 missing
FCFP4_1024b1004numeric2 unique values
0 missing
FCFP4_1024b313numeric1 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_1024b1007numeric2 unique values
0 missing
FCFP4_1024b316numeric2 unique values
0 missing
FCFP4_1024b1008numeric1 unique values
0 missing
FCFP4_1024b317numeric2 unique values
0 missing
FCFP4_1024b1009numeric1 unique values
0 missing
FCFP4_1024b318numeric1 unique values
0 missing
FCFP4_1024b101numeric2 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b1010numeric1 unique values
0 missing
FCFP4_1024b32numeric2 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
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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_1024b1017numeric1 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
FCFP4_1024b102numeric1 unique values
0 missing
FCFP4_1024b329numeric1 unique values
0 missing
FCFP4_1024b1020numeric1 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b1021numeric2 unique values
0 missing
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0 missing
FCFP4_1024b1022numeric1 unique values
0 missing
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0 missing
FCFP4_1024b1023numeric1 unique values
0 missing
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0 missing
FCFP4_1024b1024numeric1 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_1024b106numeric2 unique values
0 missing
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0 missing
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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
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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_1024b121numeric1 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
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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
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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
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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_1024b15numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b381numeric1 unique values
0 missing
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0 missing
FCFP4_1024b382numeric1 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b383numeric1 unique values
0 missing
FCFP4_1024b153numeric2 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_1024b389numeric2 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_1024b160numeric2 unique values
0 missing
FCFP4_1024b391numeric1 unique values
0 missing
FCFP4_1024b161numeric1 unique values
0 missing
FCFP4_1024b392numeric1 unique values
0 missing
FCFP4_1024b162numeric1 unique values
0 missing
FCFP4_1024b393numeric1 unique values
0 missing
FCFP4_1024b163numeric1 unique values
0 missing
FCFP4_1024b394numeric1 unique values
0 missing
FCFP4_1024b164numeric2 unique values
0 missing
FCFP4_1024b395numeric1 unique values
0 missing
FCFP4_1024b165numeric2 unique values
0 missing
FCFP4_1024b396numeric1 unique values
0 missing
FCFP4_1024b166numeric1 unique values
0 missing
FCFP4_1024b397numeric1 unique values
0 missing
FCFP4_1024b167numeric1 unique values
0 missing
FCFP4_1024b398numeric1 unique values
0 missing
FCFP4_1024b168numeric1 unique values
0 missing
FCFP4_1024b399numeric1 unique values
0 missing
FCFP4_1024b169numeric1 unique values
0 missing
FCFP4_1024b4numeric2 unique values
0 missing
FCFP4_1024b17numeric1 unique values
0 missing
FCFP4_1024b40numeric1 unique values
0 missing
FCFP4_1024b170numeric1 unique values
0 missing
FCFP4_1024b400numeric1 unique values
0 missing
FCFP4_1024b171numeric2 unique values
0 missing
FCFP4_1024b401numeric1 unique values
0 missing
FCFP4_1024b172numeric1 unique values
0 missing
FCFP4_1024b402numeric1 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b403numeric2 unique values
0 missing
FCFP4_1024b174numeric1 unique values
0 missing
FCFP4_1024b404numeric1 unique values
0 missing
FCFP4_1024b175numeric1 unique values
0 missing
FCFP4_1024b405numeric1 unique values
0 missing
FCFP4_1024b176numeric1 unique values
0 missing
FCFP4_1024b406numeric2 unique values
0 missing
FCFP4_1024b177numeric1 unique values
0 missing
FCFP4_1024b407numeric1 unique values
0 missing
FCFP4_1024b178numeric1 unique values
0 missing
FCFP4_1024b408numeric2 unique values
0 missing
FCFP4_1024b179numeric1 unique values
0 missing
FCFP4_1024b409numeric1 unique values
0 missing
FCFP4_1024b18numeric1 unique values
0 missing
FCFP4_1024b41numeric1 unique values
0 missing
FCFP4_1024b180numeric1 unique values
0 missing
FCFP4_1024b410numeric1 unique values
0 missing
FCFP4_1024b181numeric1 unique values
0 missing
FCFP4_1024b411numeric1 unique values
0 missing
FCFP4_1024b182numeric2 unique values
0 missing
FCFP4_1024b412numeric2 unique values
0 missing
FCFP4_1024b183numeric1 unique values
0 missing
FCFP4_1024b413numeric1 unique values
0 missing
FCFP4_1024b184numeric2 unique values
0 missing
FCFP4_1024b414numeric1 unique values
0 missing
FCFP4_1024b185numeric1 unique values
0 missing
FCFP4_1024b415numeric1 unique values
0 missing
FCFP4_1024b186numeric1 unique values
0 missing
FCFP4_1024b416numeric1 unique values
0 missing
FCFP4_1024b187numeric1 unique values
0 missing
FCFP4_1024b417numeric1 unique values
0 missing
FCFP4_1024b188numeric1 unique values
0 missing
FCFP4_1024b418numeric1 unique values
0 missing
FCFP4_1024b189numeric1 unique values
0 missing
FCFP4_1024b419numeric1 unique values
0 missing
FCFP4_1024b19numeric1 unique values
0 missing
FCFP4_1024b42numeric2 unique values
0 missing
FCFP4_1024b190numeric1 unique values
0 missing
FCFP4_1024b420numeric1 unique values
0 missing
FCFP4_1024b191numeric1 unique values
0 missing
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0 missing
FCFP4_1024b192numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b423numeric1 unique values
0 missing
FCFP4_1024b194numeric1 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_1024b429numeric2 unique values
0 missing
FCFP4_1024b2numeric1 unique values
0 missing
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0 missing
FCFP4_1024b20numeric1 unique values
0 missing
FCFP4_1024b430numeric1 unique values
0 missing
FCFP4_1024b200numeric1 unique values
0 missing
FCFP4_1024b431numeric1 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_1024b204numeric1 unique values
0 missing
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0 missing
FCFP4_1024b205numeric1 unique values
0 missing
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0 missing
FCFP4_1024b206numeric1 unique values
0 missing
FCFP4_1024b437numeric1 unique values
0 missing
FCFP4_1024b207numeric2 unique values
0 missing
FCFP4_1024b438numeric1 unique values
0 missing
FCFP4_1024b208numeric1 unique values
0 missing
FCFP4_1024b439numeric1 unique values
0 missing
FCFP4_1024b209numeric2 unique values
0 missing
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0 missing
FCFP4_1024b21numeric1 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
FCFP4_1024b215numeric2 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b218numeric1 unique values
0 missing
FCFP4_1024b219numeric2 unique values
0 missing
FCFP4_1024b22numeric2 unique values
0 missing
FCFP4_1024b220numeric2 unique values
0 missing
FCFP4_1024b221numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b225numeric1 unique values
0 missing
FCFP4_1024b226numeric1 unique values
0 missing
FCFP4_1024b227numeric2 unique values
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
FCFP4_1024b233numeric1 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_1024b245numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b248numeric2 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b250numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b254numeric1 unique values
0 missing
FCFP4_1024b255numeric1 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
FCFP4_1024b260numeric1 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
FCFP4_1024b271numeric2 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
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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

62 properties

133
Number of instances (rows) of the dataset.
412
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.
411
Number of numeric attributes.
1
Number of nominal attributes.
22.52
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.1
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal 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.
4.71
Mean skewness among 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.
0.05
Mean standard deviation of attributes of the numeric type.
4.05
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.99
Minimum 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.
133
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
133
Third quartile of kurtosis among attributes of the numeric type.
6.68
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.76
Percentage of numeric attributes.
0
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-11.53
Minimum skewness among attributes of the numeric type.
0.24
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
8.06
Third quartile of skewness among attributes of the numeric type.
11.53
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
4.19
First quartile of kurtosis among attributes of the numeric type.
0
Third quartile of standard deviation of attributes of the numeric type.
0.56
Maximum standard deviation of attributes of the numeric type.
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.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
48.6
Mean kurtosis among attributes of the numeric type.
1.96
First quartile of skewness among attributes of the numeric type.
0.06
Mean of means among attributes of the numeric type.
0
First quartile of standard deviation of attributes of the numeric type.
0.4
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

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
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