Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824

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: CHEMBL1824 (TID: 188), and it has 2230 rows and 205 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.

207 features

pXC50 (target)numeric801 unique values
0 missing
molecule_id (row identifier)nominal2230 unique values
0 missing
FCFP4_1024b858numeric2 unique values
0 missing
FCFP4_1024b143numeric2 unique values
0 missing
FCFP4_1024b604numeric2 unique values
0 missing
FCFP4_1024b635numeric2 unique values
0 missing
FCFP4_1024b876numeric2 unique values
0 missing
FCFP4_1024b316numeric2 unique values
0 missing
FCFP4_1024b855numeric2 unique values
0 missing
FCFP4_1024b453numeric2 unique values
0 missing
FCFP4_1024b764numeric2 unique values
0 missing
FCFP4_1024b253numeric2 unique values
0 missing
FCFP4_1024b899numeric2 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b632numeric2 unique values
0 missing
FCFP4_1024b309numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b650numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b54numeric2 unique values
0 missing
FCFP4_1024b65numeric2 unique values
0 missing
FCFP4_1024b434numeric2 unique values
0 missing
FCFP4_1024b973numeric2 unique values
0 missing
FCFP4_1024b4numeric2 unique values
0 missing
FCFP4_1024b113numeric2 unique values
0 missing
FCFP4_1024b805numeric2 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b692numeric2 unique values
0 missing
FCFP4_1024b693numeric2 unique values
0 missing
FCFP4_1024b38numeric2 unique values
0 missing
FCFP4_1024b389numeric2 unique values
0 missing
FCFP4_1024b101numeric2 unique values
0 missing
FCFP4_1024b734numeric2 unique values
0 missing
FCFP4_1024b57numeric2 unique values
0 missing
FCFP4_1024b166numeric2 unique values
0 missing
FCFP4_1024b553numeric2 unique values
0 missing
FCFP4_1024b34numeric2 unique values
0 missing
FCFP4_1024b352numeric2 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b817numeric2 unique values
0 missing
FCFP4_1024b61numeric2 unique values
0 missing
FCFP4_1024b787numeric2 unique values
0 missing
FCFP4_1024b900numeric2 unique values
0 missing
FCFP4_1024b821numeric2 unique values
0 missing
FCFP4_1024b399numeric2 unique values
0 missing
FCFP4_1024b204numeric2 unique values
0 missing
FCFP4_1024b171numeric2 unique values
0 missing
FCFP4_1024b376numeric2 unique values
0 missing
FCFP4_1024b354numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b645numeric2 unique values
0 missing
FCFP4_1024b429numeric2 unique values
0 missing
FCFP4_1024b237numeric2 unique values
0 missing
FCFP4_1024b859numeric2 unique values
0 missing
FCFP4_1024b717numeric2 unique values
0 missing
FCFP4_1024b971numeric2 unique values
0 missing
FCFP4_1024b392numeric2 unique values
0 missing
FCFP4_1024b947numeric2 unique values
0 missing
FCFP4_1024b616numeric2 unique values
0 missing
FCFP4_1024b676numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b746numeric2 unique values
0 missing
FCFP4_1024b902numeric2 unique values
0 missing
FCFP4_1024b380numeric2 unique values
0 missing
FCFP4_1024b626numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
FCFP4_1024b88numeric2 unique values
0 missing
FCFP4_1024b385numeric2 unique values
0 missing
FCFP4_1024b574numeric2 unique values
0 missing
FCFP4_1024b240numeric2 unique values
0 missing
FCFP4_1024b44numeric2 unique values
0 missing
FCFP4_1024b28numeric2 unique values
0 missing
FCFP4_1024b701numeric2 unique values
0 missing
FCFP4_1024b281numeric2 unique values
0 missing
FCFP4_1024b37numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b451numeric2 unique values
0 missing
FCFP4_1024b395numeric2 unique values
0 missing
FCFP4_1024b661numeric2 unique values
0 missing
FCFP4_1024b888numeric2 unique values
0 missing
FCFP4_1024b948numeric2 unique values
0 missing
FCFP4_1024b723numeric2 unique values
0 missing
FCFP4_1024b837numeric2 unique values
0 missing
FCFP4_1024b156numeric2 unique values
0 missing
FCFP4_1024b382numeric2 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b235numeric2 unique values
0 missing
FCFP4_1024b698numeric2 unique values
0 missing
FCFP4_1024b679numeric2 unique values
0 missing
FCFP4_1024b768numeric2 unique values
0 missing
FCFP4_1024b627numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b254numeric2 unique values
0 missing
FCFP4_1024b702numeric2 unique values
0 missing
FCFP4_1024b320numeric2 unique values
0 missing
FCFP4_1024b525numeric2 unique values
0 missing
FCFP4_1024b794numeric2 unique values
0 missing
FCFP4_1024b543numeric2 unique values
0 missing
FCFP4_1024b846numeric2 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing
FCFP4_1024b425numeric2 unique values
0 missing
FCFP4_1024b615numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b643numeric2 unique values
0 missing
FCFP4_1024b680numeric2 unique values
0 missing
FCFP4_1024b838numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b241numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b610numeric2 unique values
0 missing
FCFP4_1024b296numeric2 unique values
0 missing
FCFP4_1024b568numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b957numeric2 unique values
0 missing
FCFP4_1024b881numeric2 unique values
0 missing
FCFP4_1024b411numeric2 unique values
0 missing
FCFP4_1024b818numeric2 unique values
0 missing
FCFP4_1024b936numeric2 unique values
0 missing
FCFP4_1024b317numeric2 unique values
0 missing
FCFP4_1024b875numeric2 unique values
0 missing
FCFP4_1024b89numeric2 unique values
0 missing
FCFP4_1024b649numeric2 unique values
0 missing
FCFP4_1024b663numeric2 unique values
0 missing
FCFP4_1024b970numeric2 unique values
0 missing
FCFP4_1024b630numeric2 unique values
0 missing
FCFP4_1024b146numeric2 unique values
0 missing
FCFP4_1024b808numeric2 unique values
0 missing
FCFP4_1024b437numeric2 unique values
0 missing
FCFP4_1024b826numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b752numeric2 unique values
0 missing
FCFP4_1024b531numeric2 unique values
0 missing
FCFP4_1024b1023numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b87numeric2 unique values
0 missing
FCFP4_1024b1012numeric2 unique values
0 missing
FCFP4_1024b22numeric2 unique values
0 missing
FCFP4_1024b990numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b737numeric2 unique values
0 missing
FCFP4_1024b149numeric2 unique values
0 missing
FCFP4_1024b357numeric2 unique values
0 missing
FCFP4_1024b942numeric2 unique values
0 missing
FCFP4_1024b842numeric2 unique values
0 missing
FCFP4_1024b695numeric2 unique values
0 missing
FCFP4_1024b93numeric2 unique values
0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b779numeric2 unique values
0 missing
FCFP4_1024b648numeric2 unique values
0 missing
FCFP4_1024b48numeric2 unique values
0 missing
FCFP4_1024b466numeric2 unique values
0 missing
FCFP4_1024b63numeric2 unique values
0 missing
FCFP4_1024b492numeric2 unique values
0 missing
FCFP4_1024b203numeric2 unique values
0 missing
FCFP4_1024b13numeric2 unique values
0 missing
FCFP4_1024b403numeric2 unique values
0 missing
FCFP4_1024b908numeric2 unique values
0 missing
FCFP4_1024b293numeric2 unique values
0 missing
FCFP4_1024b26numeric2 unique values
0 missing
FCFP4_1024b75numeric2 unique values
0 missing
FCFP4_1024b758numeric2 unique values
0 missing
FCFP4_1024b786numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b556numeric2 unique values
0 missing
FCFP4_1024b987numeric2 unique values
0 missing
FCFP4_1024b6numeric2 unique values
0 missing
FCFP4_1024b594numeric2 unique values
0 missing
FCFP4_1024b757numeric2 unique values
0 missing
FCFP4_1024b884numeric2 unique values
0 missing
FCFP4_1024b666numeric2 unique values
0 missing
FCFP4_1024b898numeric2 unique values
0 missing
FCFP4_1024b940numeric2 unique values
0 missing
FCFP4_1024b121numeric2 unique values
0 missing
FCFP4_1024b413numeric2 unique values
0 missing
FCFP4_1024b290numeric2 unique values
0 missing
FCFP4_1024b706numeric2 unique values
0 missing
FCFP4_1024b393numeric2 unique values
0 missing
FCFP4_1024b563numeric2 unique values
0 missing
FCFP4_1024b870numeric2 unique values
0 missing
FCFP4_1024b321numeric2 unique values
0 missing
FCFP4_1024b277numeric2 unique values
0 missing
FCFP4_1024b66numeric2 unique values
0 missing
FCFP4_1024b1numeric2 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 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_1024b1010numeric2 unique values
0 missing
FCFP4_1024b1011numeric2 unique values
0 missing
FCFP4_1024b1013numeric2 unique values
0 missing
FCFP4_1024b1014numeric2 unique values
0 missing
FCFP4_1024b1015numeric2 unique values
0 missing
FCFP4_1024b1016numeric2 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_1024b1022numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
2230
Number of instances (rows) of the dataset.
NumberOfFeatures
207
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
206
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
2230
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.
Quartile3KurtosisOfNumericAtts
36.04
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
6.1
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.
Quartile3MeansOfNumericAtts
0.17
Third quartile of means 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
99.52
Percentage of numeric attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.75
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.48
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
6.13
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
47.22
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
0.37
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
1.11
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.38
First quartile of kurtosis among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.02
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
46.63
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
0.17
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.75
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.22
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.15
First quartile of standard deviation of attributes of the numeric type.
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
0.09
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
12.51
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
4.68
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.06
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.26
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
3.77
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.23
Second quartile (Median) of standard deviation of 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1824
0 runs - estimation_procedure: 50 times Clustering
Define a new task