Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636

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: CHEMBL5636 (TID: 102471), and it has 22 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)numeric21 unique values
0 missing
molecule_id (row identifier)nominal22 unique values
0 missing
ATS1mnumeric18 unique values
0 missing
ATS2mnumeric17 unique values
0 missing
ATS3mnumeric17 unique values
0 missing
ATS4enumeric18 unique values
0 missing
ATS4mnumeric18 unique values
0 missing
ATS4snumeric18 unique values
0 missing
ATS8snumeric18 unique values
0 missing
ATSC1pnumeric18 unique values
0 missing
ATSC2pnumeric18 unique values
0 missing
ATSC7pnumeric18 unique values
0 missing
BBInumeric10 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_06numeric3 unique values
0 missing
DLS_consnumeric6 unique values
0 missing
Eig05_AEA.bo.numeric11 unique values
0 missing
Eig06_AEA.ri.numeric13 unique values
0 missing
Eig06_EAnumeric12 unique values
0 missing
Eig07_AEA.bo.numeric12 unique values
0 missing
Eig07_AEA.ri.numeric14 unique values
0 missing
Eig07_EAnumeric12 unique values
0 missing
Eig07_EA.bo.numeric12 unique values
0 missing
Eig09_AEA.bo.numeric11 unique values
0 missing
Eig09_AEA.ed.numeric11 unique values
0 missing
Eig09_EAnumeric12 unique values
0 missing
Eig09_EA.ri.numeric14 unique values
0 missing
Eig10_EAnumeric10 unique values
0 missing
Eta_alphanumeric18 unique values
0 missing
Eta_Cnumeric19 unique values
0 missing
GGI2numeric8 unique values
0 missing
GGI9numeric11 unique values
0 missing
GMTIVnumeric14 unique values
0 missing
IACnumeric16 unique values
0 missing
IDDMnumeric12 unique values
0 missing
MPC02numeric10 unique values
0 missing
MWnumeric18 unique values
0 missing
MWC02numeric12 unique values
0 missing
MWC03numeric11 unique values
0 missing
MWC04numeric12 unique values
0 missing
MWC05numeric12 unique values
0 missing
MWC06numeric11 unique values
0 missing
ON0numeric12 unique values
0 missing
piPC02numeric11 unique values
0 missing
Polnumeric10 unique values
0 missing
Psi_e_1numeric11 unique values
0 missing
Psi_i_snumeric18 unique values
0 missing
S1Knumeric16 unique values
0 missing
SM02_AEA.bo.numeric12 unique values
0 missing
SM02_AEA.ed.numeric12 unique values
0 missing
SM02_EAnumeric10 unique values
0 missing
SM02_EA.bo.numeric11 unique values
0 missing
SM02_EA.ed.numeric12 unique values
0 missing
SM02_EA.ri.numeric14 unique values
0 missing
SM03_AEA.bo.numeric12 unique values
0 missing
SM03_AEA.dm.numeric12 unique values
0 missing
SM03_AEA.ed.numeric12 unique values
0 missing
SM04_AEA.bo.numeric12 unique values
0 missing
SM04_AEA.dm.numeric10 unique values
0 missing
Show all 60 features

62 properties

NumberOfInstances
22
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.3
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
-1.06
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
2274.38
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.25
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.28
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
-1.49
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
2.73
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.27
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.26
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
1717.72
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
0.37
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.83
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.37
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
12.4
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.3
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
132819.64
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
-1.19
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
98.33
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.96
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.15
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.67
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.77
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.1
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.45
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
101006.64
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.58
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.61
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-CHEMBL5636
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5636
0 runs - estimation_procedure: 50 times Clustering
Define a new task