Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832

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: CHEMBL5832 (TID: 102988), and it has 88 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)numeric48 unique values
0 missing
molecule_id (row identifier)nominal88 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
SM05_EA.bo.numeric43 unique values
0 missing
SM06_EA.bo.numeric60 unique values
0 missing
SM07_EA.bo.numeric54 unique values
0 missing
SM08_EA.bo.numeric54 unique values
0 missing
SM09_EA.bo.numeric48 unique values
0 missing
SM10_EA.bo.numeric47 unique values
0 missing
SM11_EA.bo.numeric45 unique values
0 missing
SM12_EA.bo.numeric46 unique values
0 missing
SM13_EA.bo.numeric44 unique values
0 missing
SM14_EA.bo.numeric47 unique values
0 missing
SM15_EA.bo.numeric43 unique values
0 missing
C.034numeric3 unique values
0 missing
Eig02_EA.bo.numeric33 unique values
0 missing
SM12_AEA.ri.numeric33 unique values
0 missing
SpDiam_AEA.ed.numeric34 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
CATS2D_06_LLnumeric14 unique values
0 missing
CATS2D_07_LLnumeric14 unique values
0 missing
Eig01_AEA.bo.numeric18 unique values
0 missing
Eig01_AEA.ri.numeric19 unique values
0 missing
Eig01_EAnumeric19 unique values
0 missing
Eig01_EA.bo.numeric11 unique values
0 missing
Eig01_EA.ed.numeric20 unique values
0 missing
GATS3snumeric82 unique values
0 missing
N.numeric33 unique values
0 missing
N.074numeric2 unique values
0 missing
nArCNnumeric2 unique values
0 missing
nCspnumeric2 unique values
0 missing
nImidazolesnumeric2 unique values
0 missing
nNnumeric6 unique values
0 missing
nPyrimidinesnumeric2 unique values
0 missing
nTBnumeric2 unique values
0 missing
NtNnumeric2 unique values
0 missing
NtsCnumeric2 unique values
0 missing
P_VSA_e_3numeric15 unique values
0 missing
P_VSA_i_4numeric16 unique values
0 missing
SM09_AEA.bo.numeric19 unique values
0 missing
SM10_AEA.dm.numeric20 unique values
0 missing
SM11_AEA.ri.numeric11 unique values
0 missing
SM13_EA.ed.numeric45 unique values
0 missing
SM14_EA.ed.numeric43 unique values
0 missing
SM15_EA.ed.numeric37 unique values
0 missing
SpDiam_AEA.ri.numeric33 unique values
0 missing
SpDiam_EAnumeric19 unique values
0 missing
SpDiam_EA.bo.numeric11 unique values
0 missing
SpDiam_EA.ed.numeric25 unique values
0 missing
SpMax1_Bh.p.numeric37 unique values
0 missing
SpMax1_Bh.v.numeric36 unique values
0 missing
SpMax_AEA.bo.numeric18 unique values
0 missing
SpMax_AEA.ri.numeric19 unique values
0 missing
SpMax_EAnumeric19 unique values
0 missing
SpMax_EA.bo.numeric11 unique values
0 missing
SpMax_EA.ed.numeric20 unique values
0 missing
SpMin1_Bh.e.numeric33 unique values
0 missing
SpMin1_Bh.i.numeric29 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
88
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.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.48
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.71
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
1.83
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.58
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
-0.88
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
81.87
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.6
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
1.61
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
-1.16
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.91
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.44
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-1.66
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.7
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
31.87
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.01
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
-1.15
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
-0.53
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
10.26
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.18
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.54
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
-1.24
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.7
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.73
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
0.36
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
1.79
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.54
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-CHEMBL5832
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5832
0 runs - estimation_procedure: 50 times Clustering
Define a new task