Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL5989 (TID: 102638), and it has 31 rows and 58 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

60 features

pXC50 (target)numeric28 unique values
0 missing
molecule_id (row identifier)nominal31 unique values
0 missing
AMRnumeric30 unique values
0 missing
ARRnumeric20 unique values
0 missing
ATS1enumeric30 unique values
0 missing
ATS1inumeric30 unique values
0 missing
ATS1mnumeric28 unique values
0 missing
ATS1pnumeric29 unique values
0 missing
ATS1snumeric30 unique values
0 missing
ATS1vnumeric30 unique values
0 missing
ATS2enumeric30 unique values
0 missing
ATS2inumeric29 unique values
0 missing
ATS2mnumeric30 unique values
0 missing
ATS2snumeric30 unique values
0 missing
ATS2vnumeric30 unique values
0 missing
ATS5enumeric30 unique values
0 missing
ATS5inumeric31 unique values
0 missing
ATS7snumeric31 unique values
0 missing
ATS8snumeric30 unique values
0 missing
ATSC1inumeric30 unique values
0 missing
ATSC2inumeric30 unique values
0 missing
ATSC3inumeric30 unique values
0 missing
ATSC5inumeric30 unique values
0 missing
ATSC5mnumeric31 unique values
0 missing
ATSC5pnumeric31 unique values
0 missing
ATSC5vnumeric31 unique values
0 missing
ATSC8enumeric31 unique values
0 missing
BBInumeric22 unique values
0 missing
BIDnumeric20 unique values
0 missing
CENTnumeric26 unique values
0 missing
Chi0_AEA.bo.numeric24 unique values
0 missing
Chi0_AEA.dm.numeric24 unique values
0 missing
Chi0_AEA.ed.numeric24 unique values
0 missing
Chi0_AEA.ri.numeric24 unique values
0 missing
Chi0_EAnumeric24 unique values
0 missing
Chi0_EA.bo.numeric25 unique values
0 missing
Chi0_EA.ed.numeric25 unique values
0 missing
Chi0_EA.ri.numeric29 unique values
0 missing
Chi1_AEA.bo.numeric24 unique values
0 missing
Chi1_AEA.dm.numeric24 unique values
0 missing
Chi1_AEA.ed.numeric24 unique values
0 missing
Chi1_AEA.ri.numeric24 unique values
0 missing
Chi1_EAnumeric24 unique values
0 missing
Chi1_EA.bo.numeric25 unique values
0 missing
Chi1_EA.ed.numeric24 unique values
0 missing
Chi1_EA.ri.numeric29 unique values
0 missing
CIDnumeric23 unique values
0 missing
CSInumeric25 unique values
0 missing
DBInumeric20 unique values
0 missing
Dznumeric28 unique values
0 missing
ECCnumeric26 unique values
0 missing
Eig06_AEA.ri.numeric28 unique values
0 missing
Eig06_EAnumeric21 unique values
0 missing
Eig07_AEA.dm.numeric22 unique values
0 missing
Eig07_AEA.ed.numeric22 unique values
0 missing
Eig07_AEA.ri.numeric28 unique values
0 missing
Eig07_EAnumeric22 unique values
0 missing
Eig07_EA.ed.numeric23 unique values
0 missing
Eig07_EA.ri.numeric26 unique values
0 missing
Eig08_AEA.bo.numeric25 unique values
0 missing
Show all 60 features

62 properties

NumberOfInstances
31
Number of instances (rows) of the dataset.
NumberOfFeatures
60
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
59
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
1.64
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.41
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
-0.6
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
2272
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
18.32
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
98.33
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
-1.44
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.67
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
-0.11
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.51
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.19
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
5.75
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
1576.63
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.37
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
3.59
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
-0.93
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
72.47
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.52
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.16
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.42
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
1.94
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-1.29
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
-0.28
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.6
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
41.75
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
-0.15
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.78
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.84
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-CHEMBL5989
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5989
0 runs - estimation_procedure: 50 times Clustering
Define a new task