Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108

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: CHEMBL2094108 (TID: 104690), and it has 1639 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)numeric681 unique values
0 missing
molecule_id (row identifier)nominal1639 unique values
0 missing
FCFP4_1024b21numeric2 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b210numeric1 unique values
0 missing
FCFP4_1024b419numeric2 unique values
0 missing
FCFP4_1024b211numeric2 unique values
0 missing
FCFP4_1024b876numeric2 unique values
0 missing
FCFP4_1024b212numeric1 unique values
0 missing
FCFP4_1024b120numeric2 unique values
0 missing
FCFP4_1024b213numeric2 unique values
0 missing
FCFP4_1024b472numeric2 unique values
0 missing
FCFP4_1024b214numeric1 unique values
0 missing
FCFP4_1024b294numeric2 unique values
0 missing
FCFP4_1024b215numeric2 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b216numeric2 unique values
0 missing
FCFP4_1024b446numeric2 unique values
0 missing
FCFP4_1024b217numeric2 unique values
0 missing
FCFP4_1024b832numeric2 unique values
0 missing
FCFP4_1024b218numeric2 unique values
0 missing
FCFP4_1024b247numeric2 unique values
0 missing
FCFP4_1024b219numeric2 unique values
0 missing
FCFP4_1024b619numeric2 unique values
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FCFP4_1024b22numeric2 unique values
0 missing
FCFP4_1024b820numeric2 unique values
0 missing
FCFP4_1024b220numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
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FCFP4_1024b221numeric2 unique values
0 missing
FCFP4_1024b343numeric2 unique values
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FCFP4_1024b222numeric2 unique values
0 missing
FCFP4_1024b906numeric2 unique values
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FCFP4_1024b223numeric2 unique values
0 missing
FCFP4_1024b261numeric2 unique values
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FCFP4_1024b224numeric2 unique values
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FCFP4_1024b933numeric2 unique values
0 missing
FCFP4_1024b225numeric2 unique values
0 missing
FCFP4_1024b380numeric2 unique values
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FCFP4_1024b10numeric2 unique values
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FCFP4_1024b228numeric1 unique values
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FCFP4_1024b230numeric1 unique values
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FCFP4_1024b521numeric2 unique values
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FCFP4_1024b685numeric2 unique values
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FCFP4_1024b238numeric1 unique values
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FCFP4_1024b720numeric2 unique values
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FCFP4_1024b611numeric2 unique values
0 missing
FCFP4_1024b254numeric1 unique values
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FCFP4_1024b33numeric2 unique values
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FCFP4_1024b256numeric2 unique values
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FCFP4_1024b259numeric1 unique values
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FCFP4_1024b816numeric2 unique values
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FCFP4_1024b758numeric2 unique values
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FCFP4_1024b925numeric2 unique values
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FCFP4_1024b494numeric2 unique values
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FCFP4_1024b301numeric2 unique values
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FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b285numeric2 unique values
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FCFP4_1024b375numeric2 unique values
0 missing
FCFP4_1024b635numeric2 unique values
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FCFP4_1024b938numeric2 unique values
0 missing
FCFP4_1024b377numeric2 unique values
0 missing
FCFP4_1024b276numeric2 unique values
0 missing
FCFP4_1024b963numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 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
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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_1024b1013numeric2 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
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FCFP4_1024b102numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b1021numeric2 unique values
0 missing
FCFP4_1024b1022numeric2 unique values
0 missing
FCFP4_1024b1023numeric1 unique values
0 missing
FCFP4_1024b1024numeric2 unique values
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FCFP4_1024b106numeric2 unique values
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0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b109numeric2 unique values
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FCFP4_1024b111numeric2 unique values
0 missing
FCFP4_1024b112numeric1 unique values
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FCFP4_1024b113numeric2 unique values
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FCFP4_1024b114numeric2 unique values
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FCFP4_1024b115numeric2 unique values
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FCFP4_1024b116numeric2 unique values
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FCFP4_1024b117numeric2 unique values
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FCFP4_1024b118numeric2 unique values
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FCFP4_1024b119numeric1 unique values
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FCFP4_1024b12numeric2 unique values
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FCFP4_1024b121numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
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FCFP4_1024b124numeric2 unique values
0 missing
FCFP4_1024b125numeric1 unique values
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FCFP4_1024b127numeric2 unique values
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FCFP4_1024b128numeric2 unique values
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FCFP4_1024b129numeric2 unique values
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FCFP4_1024b130numeric2 unique values
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FCFP4_1024b131numeric1 unique values
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FCFP4_1024b132numeric1 unique values
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FCFP4_1024b133numeric2 unique values
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FCFP4_1024b14numeric1 unique values
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FCFP4_1024b142numeric2 unique values
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FCFP4_1024b143numeric1 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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0 missing
Show first 100 features

62 properties

NumberOfInstances
1639
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.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.13
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.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
1639
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
200.49
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
6.88
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
99.68
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.08
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.
PercentageOfSymbolicFeatures
0.32
Percentage of nominal 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
-6.95
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
14.22
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
40.48
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
7.26
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.26
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
1.47
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage 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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
229.2
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
2.91
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
0.12
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.05
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.4
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
40.68
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.19
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
0.02
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.
MeanSkewnessOfNumericAtts
10.44
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.18
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
6.43
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094108
0 runs - estimation_procedure: 50 times Clustering
Define a new task