Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140

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: CHEMBL6140 (TID: 102443), and it has 99 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)numeric61 unique values
0 missing
molecule_id (row identifier)nominal99 unique values
0 missing
MATS7snumeric80 unique values
0 missing
Eig01_AEA.ed.numeric26 unique values
0 missing
Eig01_EAnumeric29 unique values
0 missing
Eig01_EA.ed.numeric32 unique values
0 missing
SM08_EA.ed.numeric60 unique values
0 missing
SM09_AEA.bo.numeric29 unique values
0 missing
SM09_EA.ed.numeric59 unique values
0 missing
SM10_AEA.dm.numeric32 unique values
0 missing
SM10_EA.ed.numeric59 unique values
0 missing
SM11_EA.ed.numeric57 unique values
0 missing
SM12_EA.ed.numeric57 unique values
0 missing
SM13_EA.ed.numeric55 unique values
0 missing
SM14_EA.ed.numeric55 unique values
0 missing
SM15_EA.ed.numeric51 unique values
0 missing
SpDiam_AEA.ed.numeric36 unique values
0 missing
SpDiam_EAnumeric29 unique values
0 missing
SpDiam_EA.ed.numeric32 unique values
0 missing
SpMax_AEA.ed.numeric26 unique values
0 missing
SpMax_EAnumeric29 unique values
0 missing
SpMax_EA.ed.numeric32 unique values
0 missing
SM06_EA.ed.numeric64 unique values
0 missing
SM07_EA.ed.numeric62 unique values
0 missing
SM12_AEA.ed.numeric61 unique values
0 missing
SM13_AEA.ed.numeric60 unique values
0 missing
SM14_AEA.ed.numeric58 unique values
0 missing
SM15_AEA.ed.numeric62 unique values
0 missing
SM15_EAnumeric62 unique values
0 missing
SssOnumeric71 unique values
0 missing
SM14_EAnumeric64 unique values
0 missing
IC1numeric85 unique values
0 missing
SM09_AEA.ed.numeric63 unique values
0 missing
SM10_AEA.ed.numeric63 unique values
0 missing
SM11_AEA.ed.numeric61 unique values
0 missing
SM13_EAnumeric63 unique values
0 missing
MATS7enumeric86 unique values
0 missing
SpMax1_Bh.v.numeric45 unique values
0 missing
Eig01_AEA.ri.numeric35 unique values
0 missing
SpMax_AEA.ri.numeric35 unique values
0 missing
Eig01_AEA.bo.numeric28 unique values
0 missing
Eig01_EA.bo.numeric20 unique values
0 missing
SM11_AEA.ri.numeric20 unique values
0 missing
SpDiam_AEA.ri.numeric48 unique values
0 missing
SpDiam_EA.bo.numeric20 unique values
0 missing
SpMax1_Bh.i.numeric35 unique values
0 missing
SpMax_AEA.bo.numeric28 unique values
0 missing
SpMax_EA.bo.numeric20 unique values
0 missing
X3Anumeric21 unique values
0 missing
X4Anumeric17 unique values
0 missing
SpDiam_AEA.bo.numeric50 unique values
0 missing
SM05_EA.ed.numeric59 unique values
0 missing
GATS3mnumeric82 unique values
0 missing
piPC08numeric65 unique values
0 missing
piPC09numeric60 unique values
0 missing
piPC10numeric62 unique values
0 missing
SpMax1_Bh.m.numeric44 unique values
0 missing
X5Anumeric16 unique values
0 missing
Eta_epsi_Anumeric50 unique values
0 missing
GATS2snumeric88 unique values
0 missing
Show all 60 features

62 properties

NumberOfInstances
99
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.
PercentageOfNumericFeatures
98.33
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
18.71
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
1.67
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
-0.59
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.25
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
5.37
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-1.15
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.48
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
4.59
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
4.19
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.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
-0.28
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.22
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
11.53
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.36
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
-0.79
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.61
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
7.49
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
0.03
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
0.39
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.11
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.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.27
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.68
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
28.12
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
-0.51
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
36.6
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6140
0 runs - estimation_procedure: 50 times Clustering
Define a new task