Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716

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: CHEMBL4716 (TID: 10016), and it has 21 rows and 60 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.

62 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal21 unique values
0 missing
ATSC4pnumeric21 unique values
0 missing
DLS_consnumeric10 unique values
0 missing
RCInumeric10 unique values
0 missing
RFDnumeric10 unique values
0 missing
SpMin2_Bh.p.numeric19 unique values
0 missing
X5vnumeric21 unique values
0 missing
Eig01_AEA.dm.numeric18 unique values
0 missing
SpDiam_AEA.dm.numeric18 unique values
0 missing
SpMax_AEA.dm.numeric18 unique values
0 missing
ATSC5pnumeric21 unique values
0 missing
NNRSnumeric6 unique values
0 missing
SpMin2_Bh.v.numeric20 unique values
0 missing
ATS1pnumeric20 unique values
0 missing
ATS2pnumeric21 unique values
0 missing
ATS3pnumeric21 unique values
0 missing
ATSC3inumeric21 unique values
0 missing
ATSC3pnumeric21 unique values
0 missing
ATSC3vnumeric21 unique values
0 missing
ATSC4mnumeric21 unique values
0 missing
ATSC6pnumeric21 unique values
0 missing
CATS2D_09_LLnumeric8 unique values
0 missing
SssCH2numeric21 unique values
0 missing
X2vnumeric21 unique values
0 missing
X3solnumeric21 unique values
0 missing
X3vnumeric20 unique values
0 missing
X4numeric21 unique values
0 missing
X4solnumeric21 unique values
0 missing
X4vnumeric20 unique values
0 missing
X5numeric21 unique values
0 missing
X5solnumeric21 unique values
0 missing
Eig02_EAnumeric21 unique values
0 missing
SM10_AEA.bo.numeric21 unique values
0 missing
SM13_AEA.ed.numeric21 unique values
0 missing
ATS2vnumeric21 unique values
0 missing
Psi_i_1numeric21 unique values
0 missing
BIC2numeric19 unique values
0 missing
MCDnumeric19 unique values
0 missing
LOCnumeric20 unique values
0 missing
Psi_e_Anumeric21 unique values
0 missing
Psi_i_Anumeric21 unique values
0 missing
PW4numeric15 unique values
0 missing
Eig03_AEA.ed.numeric20 unique values
0 missing
Eig03_AEA.ri.numeric20 unique values
0 missing
Eig03_EAnumeric20 unique values
0 missing
Eig03_EA.ed.numeric21 unique values
0 missing
Eig11_AEA.ed.numeric20 unique values
0 missing
SM11_AEA.bo.numeric20 unique values
0 missing
SM12_AEA.dm.numeric21 unique values
0 missing
ATSC6snumeric21 unique values
0 missing
CATS2D_02_ALnumeric10 unique values
0 missing
GNarnumeric20 unique values
0 missing
MATS4enumeric20 unique values
0 missing
X3Avnumeric14 unique values
0 missing
Yindexnumeric19 unique values
0 missing
RBFnumeric18 unique values
0 missing
GATS6enumeric21 unique values
0 missing
X0Anumeric17 unique values
0 missing
Eig02_AEA.ed.numeric18 unique values
0 missing
Eig02_EA.ed.numeric20 unique values
0 missing
SM11_AEA.dm.numeric20 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
21
Number of instances (rows) of the dataset.
NumberOfFeatures
62
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
61
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
1.84
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
0.64
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
6.71
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.67
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.37
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
0.2
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
2.95
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.02
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.02
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.
MeanStdDevOfNumericAtts
1.29
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
-0.09
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.35
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.3
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
6.91
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
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
59.61
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
0.96
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
98.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.66
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.17
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.04
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.6
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
26.5
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.31
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.1
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-CHEMBL4716
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4716
0 runs - estimation_procedure: 50 times Clustering
Define a new task