Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL4883 (TID: 10179), and it has 34 rows and 62 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.

64 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal34 unique values
0 missing
ATS1enumeric25 unique values
0 missing
ATS1snumeric28 unique values
0 missing
ATS1vnumeric26 unique values
0 missing
ATS2enumeric26 unique values
0 missing
ATS2inumeric24 unique values
0 missing
ATS2pnumeric28 unique values
0 missing
ATS2vnumeric28 unique values
0 missing
ATS3enumeric27 unique values
0 missing
ATS3pnumeric30 unique values
0 missing
ATS3vnumeric29 unique values
0 missing
ATS4enumeric30 unique values
0 missing
ATS4pnumeric31 unique values
0 missing
ATS4snumeric31 unique values
0 missing
ATS4vnumeric31 unique values
0 missing
ATS5enumeric31 unique values
0 missing
ATS5inumeric31 unique values
0 missing
ATS5pnumeric30 unique values
0 missing
ATS5snumeric31 unique values
0 missing
ATS5vnumeric31 unique values
0 missing
ATS8snumeric31 unique values
0 missing
ATSC1pnumeric26 unique values
0 missing
ATSC2pnumeric28 unique values
0 missing
ATSC2snumeric31 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
ATSC3pnumeric29 unique values
0 missing
ATSC5mnumeric31 unique values
0 missing
ATSC5pnumeric31 unique values
0 missing
ATSC6enumeric31 unique values
0 missing
ATSC6pnumeric31 unique values
0 missing
ATSC7enumeric28 unique values
0 missing
ATSC8enumeric31 unique values
0 missing
ATSC8snumeric31 unique values
0 missing
BIDnumeric17 unique values
0 missing
CATS2D_08_ALnumeric13 unique values
0 missing
CATS2D_09_ALnumeric14 unique values
0 missing
Chi0_AEA.bo.numeric27 unique values
0 missing
Chi0_AEA.dm.numeric27 unique values
0 missing
Chi0_AEA.ed.numeric27 unique values
0 missing
Chi0_AEA.ri.numeric27 unique values
0 missing
Chi0_EAnumeric27 unique values
0 missing
Chi0_EA.bo.numeric29 unique values
0 missing
Chi0_EA.dm.numeric24 unique values
0 missing
Chi1_EA.dm.numeric25 unique values
0 missing
CIDnumeric25 unique values
0 missing
CSInumeric31 unique values
0 missing
DBInumeric21 unique values
0 missing
Dznumeric23 unique values
0 missing
ECCnumeric31 unique values
0 missing
Eig03_AEA.ri.numeric28 unique values
0 missing
Eig03_EAnumeric25 unique values
0 missing
Eig03_EA.ri.numeric28 unique values
0 missing
Eig04_AEA.dm.numeric20 unique values
0 missing
Eig05_AEA.dm.numeric25 unique values
0 missing
Eig05_AEA.ed.numeric24 unique values
0 missing
Eig05_EA.ed.numeric27 unique values
0 missing
Eig06_AEA.dm.numeric26 unique values
0 missing
Eig06_EA.ri.numeric28 unique values
0 missing
Eig07_AEA.dm.numeric24 unique values
0 missing
Eig08_AEA.dm.numeric24 unique values
0 missing
Eig09_AEA.dm.numeric24 unique values
0 missing
Eig13_AEA.dm.numeric22 unique values
0 missing
Eig14_AEA.dm.numeric27 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
34
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.73
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
0.05
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
54.22
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.41
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.65
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.06
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
-0.69
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
1.88
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.07
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.25
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.
MeanStdDevOfNumericAtts
46.96
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.04
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.36
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
6.96
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
1.57
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
1510.18
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
0.14
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
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
17.73
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.56
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.28
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.3
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.67
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1350.87
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.14
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
11.15
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4883
0 runs - estimation_procedure: 50 times Clustering
Define a new task