Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239

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: CHEMBL239 (TID: 163), and it has 2570 rows and 307 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.

309 features

pXC50 (target)numeric993 unique values
0 missing
molecule_id (row identifier)nominal2570 unique values
0 missing
FCFP4_1024b22numeric2 unique values
0 missing
FCFP4_1024b64numeric2 unique values
0 missing
FCFP4_1024b220numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b221numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing
FCFP4_1024b222numeric2 unique values
0 missing
FCFP4_1024b116numeric2 unique values
0 missing
FCFP4_1024b225numeric2 unique values
0 missing
FCFP4_1024b738numeric2 unique values
0 missing
FCFP4_1024b226numeric1 unique values
0 missing
FCFP4_1024b443numeric2 unique values
0 missing
FCFP4_1024b228numeric1 unique values
0 missing
FCFP4_1024b235numeric2 unique values
0 missing
FCFP4_1024b229numeric2 unique values
0 missing
FCFP4_1024b790numeric2 unique values
0 missing
FCFP4_1024b23numeric1 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b230numeric1 unique values
0 missing
FCFP4_1024b632numeric2 unique values
0 missing
FCFP4_1024b231numeric2 unique values
0 missing
FCFP4_1024b610numeric2 unique values
0 missing
FCFP4_1024b232numeric1 unique values
0 missing
FCFP4_1024b744numeric2 unique values
0 missing
FCFP4_1024b233numeric2 unique values
0 missing
FCFP4_1024b402numeric2 unique values
0 missing
FCFP4_1024b234numeric1 unique values
0 missing
FCFP4_1024b731numeric2 unique values
0 missing
FCFP4_1024b237numeric2 unique values
0 missing
FCFP4_1024b165numeric2 unique values
0 missing
FCFP4_1024b238numeric1 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b239numeric2 unique values
0 missing
FCFP4_1024b167numeric2 unique values
0 missing
FCFP4_1024b24numeric1 unique values
0 missing
FCFP4_1024b708numeric2 unique values
0 missing
FCFP4_1024b240numeric2 unique values
0 missing
FCFP4_1024b316numeric2 unique values
0 missing
FCFP4_1024b242numeric1 unique values
0 missing
FCFP4_1024b639numeric2 unique values
0 missing
FCFP4_1024b243numeric2 unique values
0 missing
FCFP4_1024b450numeric2 unique values
0 missing
FCFP4_1024b244numeric2 unique values
0 missing
FCFP4_1024b891numeric2 unique values
0 missing
FCFP4_1024b245numeric2 unique values
0 missing
FCFP4_1024b483numeric2 unique values
0 missing
FCFP4_1024b246numeric2 unique values
0 missing
FCFP4_1024b330numeric2 unique values
0 missing
FCFP4_1024b247numeric2 unique values
0 missing
FCFP4_1024b769numeric2 unique values
0 missing
FCFP4_1024b248numeric2 unique values
0 missing
FCFP4_1024b372numeric2 unique values
0 missing
FCFP4_1024b249numeric2 unique values
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FCFP4_1024b214numeric2 unique values
0 missing
FCFP4_1024b25numeric2 unique values
0 missing
FCFP4_1024b118numeric2 unique values
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FCFP4_1024b251numeric2 unique values
0 missing
FCFP4_1024b36numeric2 unique values
0 missing
FCFP4_1024b252numeric2 unique values
0 missing
FCFP4_1024b1013numeric2 unique values
0 missing
FCFP4_1024b253numeric2 unique values
0 missing
FCFP4_1024b617numeric2 unique values
0 missing
FCFP4_1024b255numeric2 unique values
0 missing
FCFP4_1024b135numeric2 unique values
0 missing
FCFP4_1024b256numeric2 unique values
0 missing
FCFP4_1024b507numeric2 unique values
0 missing
FCFP4_1024b257numeric2 unique values
0 missing
FCFP4_1024b693numeric2 unique values
0 missing
FCFP4_1024b258numeric2 unique values
0 missing
FCFP4_1024b985numeric2 unique values
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FCFP4_1024b259numeric2 unique values
0 missing
FCFP4_1024b236numeric2 unique values
0 missing
FCFP4_1024b26numeric2 unique values
0 missing
FCFP4_1024b424numeric2 unique values
0 missing
FCFP4_1024b260numeric2 unique values
0 missing
FCFP4_1024b579numeric2 unique values
0 missing
FCFP4_1024b261numeric2 unique values
0 missing
FCFP4_1024b915numeric2 unique values
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FCFP4_1024b262numeric2 unique values
0 missing
FCFP4_1024b715numeric2 unique values
0 missing
FCFP4_1024b263numeric2 unique values
0 missing
FCFP4_1024b121numeric2 unique values
0 missing
FCFP4_1024b264numeric2 unique values
0 missing
FCFP4_1024b859numeric2 unique values
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FCFP4_1024b265numeric2 unique values
0 missing
FCFP4_1024b896numeric2 unique values
0 missing
FCFP4_1024b266numeric2 unique values
0 missing
FCFP4_1024b128numeric2 unique values
0 missing
FCFP4_1024b267numeric2 unique values
0 missing
FCFP4_1024b224numeric2 unique values
0 missing
FCFP4_1024b268numeric2 unique values
0 missing
FCFP4_1024b389numeric2 unique values
0 missing
FCFP4_1024b27numeric2 unique values
0 missing
FCFP4_1024b661numeric2 unique values
0 missing
FCFP4_1024b271numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b272numeric1 unique values
0 missing
FCFP4_1024b365numeric2 unique values
0 missing
FCFP4_1024b273numeric2 unique values
0 missing
FCFP4_1024b161numeric2 unique values
0 missing
FCFP4_1024b274numeric2 unique values
0 missing
FCFP4_1024b409numeric2 unique values
0 missing
FCFP4_1024b275numeric1 unique values
0 missing
FCFP4_1024b720numeric2 unique values
0 missing
FCFP4_1024b473numeric2 unique values
0 missing
FCFP4_1024b640numeric2 unique values
0 missing
FCFP4_1024b57numeric2 unique values
0 missing
FCFP4_1024b804numeric2 unique values
0 missing
FCFP4_1024b269numeric2 unique values
0 missing
FCFP4_1024b363numeric2 unique values
0 missing
FCFP4_1024b270numeric2 unique values
0 missing
FCFP4_1024b14numeric2 unique values
0 missing
FCFP4_1024b192numeric2 unique values
0 missing
FCFP4_1024b401numeric2 unique values
0 missing
FCFP4_1024b957numeric2 unique values
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FCFP4_1024b250numeric2 unique values
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FCFP4_1024b669numeric2 unique values
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FCFP4_1024b292numeric2 unique values
0 missing
FCFP4_1024b486numeric2 unique values
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FCFP4_1024b360numeric2 unique values
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0 missing
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FCFP4_1024b717numeric2 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b223numeric2 unique values
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FCFP4_1024b447numeric2 unique values
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FCFP4_1024b539numeric2 unique values
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FCFP4_1024b371numeric2 unique values
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FCFP4_1024b179numeric2 unique values
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FCFP4_1024b638numeric2 unique values
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FCFP4_1024b289numeric2 unique values
0 missing
FCFP4_1024b254numeric2 unique values
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FCFP4_1024b205numeric2 unique values
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FCFP4_1024b32numeric2 unique values
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FCFP4_1024b88numeric2 unique values
0 missing
FCFP4_1024b908numeric2 unique values
0 missing
FCFP4_1024b701numeric2 unique values
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FCFP4_1024b406numeric2 unique values
0 missing
FCFP4_1024b662numeric2 unique values
0 missing
FCFP4_1024b680numeric2 unique values
0 missing
FCFP4_1024b69numeric2 unique values
0 missing
FCFP4_1024b498numeric2 unique values
0 missing
FCFP4_1024b904numeric2 unique values
0 missing
FCFP4_1024b60numeric2 unique values
0 missing
FCFP4_1024b184numeric2 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b426numeric2 unique values
0 missing
FCFP4_1024b922numeric2 unique values
0 missing
FCFP4_1024b431numeric2 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b756numeric2 unique values
0 missing
FCFP4_1024b940numeric2 unique values
0 missing
FCFP4_1024b510numeric2 unique values
0 missing
FCFP4_1024b200numeric2 unique values
0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b548numeric2 unique values
0 missing
FCFP4_1024b288numeric2 unique values
0 missing
FCFP4_1024b993numeric2 unique values
0 missing
FCFP4_1024b906numeric2 unique values
0 missing
FCFP4_1024b227numeric2 unique values
0 missing
FCFP4_1024b92numeric2 unique values
0 missing
FCFP4_1024b241numeric2 unique values
0 missing
FCFP4_1024b858numeric2 unique values
0 missing
FCFP4_1024b753numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing
FCFP4_1024b1004numeric2 unique values
0 missing
FCFP4_1024b1005numeric2 unique values
0 missing
FCFP4_1024b1006numeric2 unique values
0 missing
FCFP4_1024b1007numeric2 unique values
0 missing
FCFP4_1024b1008numeric2 unique values
0 missing
FCFP4_1024b1009numeric2 unique values
0 missing
FCFP4_1024b101numeric2 unique values
0 missing
FCFP4_1024b1010numeric2 unique values
0 missing
FCFP4_1024b1011numeric2 unique values
0 missing
FCFP4_1024b1012numeric2 unique values
0 missing
FCFP4_1024b1014numeric2 unique values
0 missing
FCFP4_1024b1015numeric2 unique values
0 missing
FCFP4_1024b1016numeric1 unique values
0 missing
FCFP4_1024b1017numeric2 unique values
0 missing
FCFP4_1024b1018numeric2 unique values
0 missing
FCFP4_1024b102numeric2 unique values
0 missing
FCFP4_1024b1021numeric2 unique values
0 missing
FCFP4_1024b1022numeric1 unique values
0 missing
FCFP4_1024b1023numeric2 unique values
0 missing
FCFP4_1024b1024numeric2 unique values
0 missing
FCFP4_1024b103numeric2 unique values
0 missing
FCFP4_1024b104numeric2 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b109numeric2 unique values
0 missing
FCFP4_1024b11numeric2 unique values
0 missing
FCFP4_1024b110numeric2 unique values
0 missing
FCFP4_1024b111numeric2 unique values
0 missing
FCFP4_1024b112numeric1 unique values
0 missing
FCFP4_1024b113numeric2 unique values
0 missing
FCFP4_1024b114numeric2 unique values
0 missing
FCFP4_1024b115numeric2 unique values
0 missing
FCFP4_1024b117numeric2 unique values
0 missing
FCFP4_1024b119numeric1 unique values
0 missing
FCFP4_1024b12numeric2 unique values
0 missing
FCFP4_1024b120numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b123numeric2 unique values
0 missing
FCFP4_1024b124numeric1 unique values
0 missing
FCFP4_1024b125numeric2 unique values
0 missing
FCFP4_1024b126numeric2 unique values
0 missing
FCFP4_1024b127numeric1 unique values
0 missing
FCFP4_1024b129numeric1 unique values
0 missing
FCFP4_1024b13numeric2 unique values
0 missing
FCFP4_1024b130numeric2 unique values
0 missing
FCFP4_1024b131numeric2 unique values
0 missing
FCFP4_1024b132numeric2 unique values
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FCFP4_1024b133numeric2 unique values
0 missing
FCFP4_1024b134numeric2 unique values
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FCFP4_1024b136numeric2 unique values
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FCFP4_1024b137numeric2 unique values
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FCFP4_1024b138numeric2 unique values
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FCFP4_1024b140numeric1 unique values
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FCFP4_1024b141numeric2 unique values
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FCFP4_1024b142numeric2 unique values
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FCFP4_1024b143numeric2 unique values
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FCFP4_1024b144numeric2 unique values
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FCFP4_1024b145numeric1 unique values
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FCFP4_1024b146numeric1 unique values
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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_1024b151numeric2 unique values
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FCFP4_1024b154numeric2 unique values
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FCFP4_1024b155numeric2 unique values
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FCFP4_1024b156numeric2 unique values
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FCFP4_1024b157numeric1 unique values
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FCFP4_1024b16numeric2 unique values
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FCFP4_1024b160numeric2 unique values
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FCFP4_1024b163numeric2 unique values
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FCFP4_1024b164numeric2 unique values
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FCFP4_1024b166numeric2 unique values
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FCFP4_1024b168numeric1 unique values
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FCFP4_1024b169numeric2 unique values
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FCFP4_1024b17numeric2 unique values
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FCFP4_1024b171numeric2 unique values
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FCFP4_1024b172numeric1 unique values
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FCFP4_1024b174numeric2 unique values
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FCFP4_1024b177numeric2 unique values
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FCFP4_1024b186numeric2 unique values
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FCFP4_1024b188numeric2 unique values
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FCFP4_1024b189numeric2 unique values
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FCFP4_1024b19numeric2 unique values
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FCFP4_1024b190numeric1 unique values
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FCFP4_1024b191numeric1 unique values
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FCFP4_1024b193numeric2 unique values
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FCFP4_1024b195numeric2 unique values
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FCFP4_1024b198numeric2 unique values
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FCFP4_1024b199numeric2 unique values
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FCFP4_1024b2numeric2 unique values
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FCFP4_1024b20numeric2 unique values
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FCFP4_1024b201numeric2 unique values
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FCFP4_1024b202numeric2 unique values
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FCFP4_1024b203numeric2 unique values
0 missing
FCFP4_1024b204numeric1 unique values
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FCFP4_1024b207numeric1 unique values
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0 missing
Show first 100 features

62 properties

NumberOfInstances
2570
Number of instances (rows) of the dataset.
NumberOfFeatures
309
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
308
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
ClassEntropy
Entropy of the target attribute values.
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.
Dimensionality
0.12
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
82.32
Second quartile (Median) of kurtosis 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.
MeanSkewnessOfNumericAtts
12.66
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.01
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.14
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
8.95
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.96
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.1
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
2570
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
5.96
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
259.65
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
99.68
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.05
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-15.2
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.32
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
50.7
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
16.16
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.09
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
15.01
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.2
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
330.46
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
0.09
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
3.95
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.11
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.04
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL239
0 runs - estimation_procedure: 50 times Clustering
Define a new task