Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511

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: CHEMBL3511 (TID: 12761), and it has 29 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)numeric25 unique values
0 missing
molecule_id (row identifier)nominal29 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_1024b100numeric1 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_1024b1002numeric1 unique values
0 missing
FCFP4_1024b311numeric1 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing
FCFP4_1024b312numeric1 unique values
0 missing
FCFP4_1024b1004numeric1 unique values
0 missing
FCFP4_1024b313numeric1 unique values
0 missing
FCFP4_1024b1005numeric1 unique values
0 missing
FCFP4_1024b314numeric1 unique values
0 missing
FCFP4_1024b1006numeric1 unique values
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FCFP4_1024b315numeric1 unique values
0 missing
FCFP4_1024b1007numeric1 unique values
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FCFP4_1024b316numeric2 unique values
0 missing
FCFP4_1024b1008numeric1 unique values
0 missing
FCFP4_1024b317numeric1 unique values
0 missing
FCFP4_1024b1009numeric2 unique values
0 missing
FCFP4_1024b318numeric1 unique values
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FCFP4_1024b101numeric1 unique values
0 missing
FCFP4_1024b319numeric1 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
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FCFP4_1024b322numeric1 unique values
0 missing
FCFP4_1024b1014numeric1 unique values
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FCFP4_1024b323numeric1 unique values
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FCFP4_1024b1015numeric1 unique values
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0 missing
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0 missing
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0 missing
FCFP4_1024b1019numeric1 unique values
0 missing
FCFP4_1024b328numeric1 unique values
0 missing
FCFP4_1024b102numeric1 unique values
0 missing
FCFP4_1024b329numeric1 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b1021numeric1 unique values
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FCFP4_1024b330numeric1 unique values
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
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0 missing
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0 missing
FCFP4_1024b336numeric1 unique values
0 missing
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0 missing
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0 missing
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FCFP4_1024b339numeric1 unique values
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FCFP4_1024b109numeric1 unique values
0 missing
FCFP4_1024b34numeric1 unique values
0 missing
FCFP4_1024b11numeric1 unique values
0 missing
FCFP4_1024b340numeric2 unique values
0 missing
FCFP4_1024b110numeric1 unique values
0 missing
FCFP4_1024b341numeric1 unique values
0 missing
FCFP4_1024b111numeric1 unique values
0 missing
FCFP4_1024b342numeric1 unique values
0 missing
FCFP4_1024b112numeric1 unique values
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FCFP4_1024b343numeric1 unique values
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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_1024b118numeric1 unique values
0 missing
FCFP4_1024b349numeric1 unique values
0 missing
FCFP4_1024b119numeric1 unique values
0 missing
FCFP4_1024b35numeric1 unique values
0 missing
FCFP4_1024b12numeric1 unique values
0 missing
FCFP4_1024b350numeric1 unique values
0 missing
FCFP4_1024b120numeric1 unique values
0 missing
FCFP4_1024b351numeric2 unique values
0 missing
FCFP4_1024b121numeric1 unique values
0 missing
FCFP4_1024b352numeric2 unique values
0 missing
FCFP4_1024b122numeric1 unique values
0 missing
FCFP4_1024b353numeric1 unique values
0 missing
FCFP4_1024b123numeric1 unique values
0 missing
FCFP4_1024b354numeric1 unique values
0 missing
FCFP4_1024b124numeric1 unique values
0 missing
FCFP4_1024b355numeric1 unique values
0 missing
FCFP4_1024b125numeric1 unique values
0 missing
FCFP4_1024b356numeric1 unique values
0 missing
FCFP4_1024b126numeric1 unique values
0 missing
FCFP4_1024b357numeric2 unique values
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FCFP4_1024b127numeric1 unique values
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FCFP4_1024b358numeric2 unique values
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FCFP4_1024b359numeric1 unique values
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FCFP4_1024b129numeric1 unique values
0 missing
FCFP4_1024b36numeric2 unique values
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FCFP4_1024b13numeric1 unique values
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FCFP4_1024b360numeric2 unique values
0 missing
FCFP4_1024b130numeric1 unique values
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FCFP4_1024b361numeric1 unique values
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FCFP4_1024b131numeric1 unique values
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FCFP4_1024b362numeric1 unique values
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FCFP4_1024b364numeric2 unique values
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FCFP4_1024b37numeric2 unique values
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FCFP4_1024b14numeric1 unique values
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FCFP4_1024b370numeric1 unique values
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FCFP4_1024b371numeric1 unique values
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FCFP4_1024b141numeric2 unique values
0 missing
FCFP4_1024b372numeric1 unique values
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FCFP4_1024b373numeric1 unique values
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FCFP4_1024b374numeric1 unique values
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FCFP4_1024b144numeric2 unique values
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FCFP4_1024b375numeric1 unique values
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0 missing
FCFP4_1024b376numeric1 unique values
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FCFP4_1024b146numeric1 unique values
0 missing
FCFP4_1024b377numeric1 unique values
0 missing
FCFP4_1024b147numeric1 unique values
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FCFP4_1024b378numeric1 unique values
0 missing
FCFP4_1024b148numeric1 unique values
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FCFP4_1024b379numeric1 unique values
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FCFP4_1024b149numeric1 unique values
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FCFP4_1024b38numeric1 unique values
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FCFP4_1024b15numeric1 unique values
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FCFP4_1024b380numeric1 unique values
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FCFP4_1024b150numeric1 unique values
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FCFP4_1024b381numeric1 unique values
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FCFP4_1024b151numeric1 unique values
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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_1024b387numeric2 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_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_1024b394numeric2 unique values
0 missing
FCFP4_1024b164numeric1 unique values
0 missing
FCFP4_1024b395numeric1 unique values
0 missing
FCFP4_1024b165numeric1 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_1024b399numeric2 unique values
0 missing
FCFP4_1024b169numeric1 unique values
0 missing
FCFP4_1024b17numeric2 unique values
0 missing
FCFP4_1024b170numeric1 unique values
0 missing
FCFP4_1024b171numeric1 unique values
0 missing
FCFP4_1024b172numeric1 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b174numeric2 unique values
0 missing
FCFP4_1024b175numeric1 unique values
0 missing
FCFP4_1024b176numeric2 unique values
0 missing
FCFP4_1024b177numeric1 unique values
0 missing
FCFP4_1024b178numeric2 unique values
0 missing
FCFP4_1024b179numeric1 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b180numeric2 unique values
0 missing
FCFP4_1024b181numeric1 unique values
0 missing
FCFP4_1024b182numeric2 unique values
0 missing
FCFP4_1024b183numeric1 unique values
0 missing
FCFP4_1024b184numeric1 unique values
0 missing
FCFP4_1024b185numeric1 unique values
0 missing
FCFP4_1024b186numeric2 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_1024b196numeric1 unique values
0 missing
FCFP4_1024b197numeric1 unique values
0 missing
FCFP4_1024b198numeric1 unique values
0 missing
FCFP4_1024b199numeric1 unique values
0 missing
FCFP4_1024b2numeric2 unique values
0 missing
FCFP4_1024b20numeric1 unique values
0 missing
FCFP4_1024b200numeric1 unique values
0 missing
FCFP4_1024b201numeric2 unique values
0 missing
FCFP4_1024b202numeric1 unique values
0 missing
FCFP4_1024b203numeric1 unique values
0 missing
FCFP4_1024b204numeric1 unique values
0 missing
FCFP4_1024b205numeric1 unique values
0 missing
FCFP4_1024b206numeric1 unique values
0 missing
FCFP4_1024b207numeric1 unique values
0 missing
FCFP4_1024b208numeric1 unique values
0 missing
FCFP4_1024b209numeric1 unique values
0 missing
FCFP4_1024b21numeric2 unique values
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FCFP4_1024b210numeric1 unique values
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FCFP4_1024b211numeric1 unique values
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FCFP4_1024b212numeric1 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_1024b232numeric1 unique values
0 missing
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0 missing
FCFP4_1024b234numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b237numeric1 unique values
0 missing
FCFP4_1024b238numeric1 unique values
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FCFP4_1024b24numeric1 unique values
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FCFP4_1024b240numeric2 unique values
0 missing
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FCFP4_1024b25numeric2 unique values
0 missing
FCFP4_1024b250numeric1 unique values
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FCFP4_1024b255numeric1 unique values
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FCFP4_1024b259numeric1 unique values
0 missing
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FCFP4_1024b260numeric1 unique values
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FCFP4_1024b261numeric1 unique values
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FCFP4_1024b262numeric1 unique values
0 missing
FCFP4_1024b263numeric1 unique values
0 missing
FCFP4_1024b264numeric2 unique values
0 missing
FCFP4_1024b265numeric1 unique values
0 missing
FCFP4_1024b266numeric1 unique values
0 missing
FCFP4_1024b267numeric1 unique values
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0 missing
FCFP4_1024b269numeric1 unique values
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FCFP4_1024b27numeric1 unique values
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0 missing
FCFP4_1024b272numeric1 unique values
0 missing
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FCFP4_1024b274numeric1 unique values
0 missing
FCFP4_1024b275numeric1 unique values
0 missing
FCFP4_1024b276numeric1 unique values
0 missing
FCFP4_1024b277numeric1 unique values
0 missing
FCFP4_1024b278numeric1 unique values
0 missing
FCFP4_1024b279numeric1 unique values
0 missing
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0 missing
FCFP4_1024b280numeric1 unique values
0 missing
FCFP4_1024b281numeric1 unique values
0 missing
FCFP4_1024b282numeric1 unique values
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FCFP4_1024b283numeric1 unique values
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FCFP4_1024b284numeric2 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b29numeric1 unique values
0 missing
FCFP4_1024b290numeric1 unique values
0 missing
FCFP4_1024b291numeric1 unique values
0 missing
FCFP4_1024b292numeric1 unique values
0 missing
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0 missing
FCFP4_1024b294numeric1 unique values
0 missing
FCFP4_1024b295numeric1 unique values
0 missing
FCFP4_1024b296numeric1 unique values
0 missing
FCFP4_1024b297numeric1 unique values
0 missing
FCFP4_1024b298numeric1 unique values
0 missing
FCFP4_1024b299numeric2 unique values
0 missing
FCFP4_1024b3numeric1 unique values
0 missing
FCFP4_1024b30numeric1 unique values
0 missing
FCFP4_1024b300numeric1 unique values
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FCFP4_1024b301numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
Show first 100 features

62 properties

NumberOfInstances
29
Number of instances (rows) of the dataset.
NumberOfFeatures
360
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
359
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
5.39
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
5.39
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.28
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
5.96
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0
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
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
15.31
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
0.03
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
2.75
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.17
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
11.7
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
12.41
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
3.6
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0
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
0.04
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
3.59
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.15
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
29
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
5.56
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
29
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
99.72
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.28
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.28
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-CHEMBL3511
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3511
0 runs - estimation_procedure: 50 times Clustering
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