Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422

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: CHEMBL4422 (TID: 100431), and it has 468 rows and 65 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.

67 features

pXC50 (target)numeric361 unique values
0 missing
molecule_id (row identifier)nominal468 unique values
0 missing
ATSC4pnumeric428 unique values
0 missing
SpMax1_Bh.i.numeric137 unique values
0 missing
ATSC5inumeric382 unique values
0 missing
ATS2vnumeric284 unique values
0 missing
ATS3vnumeric331 unique values
0 missing
Eig09_EAnumeric192 unique values
0 missing
SM03_AEA.dm.numeric192 unique values
0 missing
SpMin5_Bh.s.numeric215 unique values
0 missing
ATSC6vnumeric438 unique values
0 missing
ATSC5pnumeric436 unique values
0 missing
ATS4pnumeric364 unique values
0 missing
ATS4enumeric359 unique values
0 missing
ATS1pnumeric272 unique values
0 missing
X1Kupnumeric384 unique values
0 missing
SpMin6_Bh.s.numeric198 unique values
0 missing
SM02_EA.ri.numeric279 unique values
0 missing
ATSC5vnumeric443 unique values
0 missing
Eig08_EA.ri.numeric261 unique values
0 missing
Eig09_EA.ri.numeric258 unique values
0 missing
ATSC4mnumeric437 unique values
0 missing
ATS2inumeric307 unique values
0 missing
ATS1inumeric271 unique values
0 missing
TIC3numeric342 unique values
0 missing
ATSC4inumeric364 unique values
0 missing
ATS4inumeric354 unique values
0 missing
ATS8inumeric378 unique values
0 missing
ATS1enumeric271 unique values
0 missing
Svnumeric310 unique values
0 missing
ATS1vnumeric270 unique values
0 missing
Eig08_EA.bo.numeric195 unique values
0 missing
SpMax8_Bh.e.numeric235 unique values
0 missing
Eig10_AEA.ed.numeric183 unique values
0 missing
ATSC4vnumeric435 unique values
0 missing
SpMax7_Bh.v.numeric194 unique values
0 missing
Senumeric313 unique values
0 missing
ATS6enumeric389 unique values
0 missing
ATSC6pnumeric438 unique values
0 missing
ATS4vnumeric379 unique values
0 missing
ATS6inumeric384 unique values
0 missing
ATS5enumeric381 unique values
0 missing
ATSC5mnumeric442 unique values
0 missing
ATS5pnumeric373 unique values
0 missing
ATS5inumeric373 unique values
0 missing
SpMax7_Bh.p.numeric201 unique values
0 missing
X1MulPernumeric396 unique values
0 missing
Eig08_AEA.ri.numeric261 unique values
0 missing
ATSC8vnumeric434 unique values
0 missing
ATSC3vnumeric405 unique values
0 missing
SM06_EA.ri.numeric376 unique values
0 missing
TIC2numeric375 unique values
0 missing
ATSC2pnumeric348 unique values
0 missing
SM07_EA.ri.numeric381 unique values
0 missing
Eig09_EA.ed.numeric223 unique values
0 missing
SM04_AEA.ri.numeric223 unique values
0 missing
ATS2enumeric297 unique values
0 missing
SpMin7_Bh.i.numeric164 unique values
0 missing
Sinumeric313 unique values
0 missing
ATS3inumeric327 unique values
0 missing
Eig09_EA.bo.numeric206 unique values
0 missing
Eta_Cnumeric437 unique values
0 missing
Eig08_EAnumeric181 unique values
0 missing
SM02_AEA.dm.numeric181 unique values
0 missing
SpMax7_Bh.e.numeric198 unique values
0 missing
TPCnumeric213 unique values
0 missing
SpMin8_Bh.i.numeric224 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
468
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.14
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.31
Second quartile (Median) of kurtosis 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
0.45
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.33
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.93
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.4
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.32
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.42
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
2.51
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.43
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
227.56
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
-0.08
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
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.67
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.53
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.04
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.77
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
72.53
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.7
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.71
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.6
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
-0.32
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
13.58
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.23
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.23
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.27
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4422
0 runs - estimation_procedure: 50 times Clustering
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