Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL4641 (TID: 100100), and it has 259 rows and 62 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.

64 features

pXC50 (target)numeric213 unique values
0 missing
molecule_id (row identifier)nominal259 unique values
0 missing
ATSC5pnumeric251 unique values
0 missing
ATSC5vnumeric251 unique values
0 missing
ATS5inumeric213 unique values
0 missing
ATS5enumeric224 unique values
0 missing
ATSC2pnumeric186 unique values
0 missing
ATSC6pnumeric252 unique values
0 missing
ATSC3pnumeric229 unique values
0 missing
ATSC5mnumeric253 unique values
0 missing
CATS2D_05_LLnumeric22 unique values
0 missing
CATS2D_03_LLnumeric20 unique values
0 missing
ATSC4pnumeric251 unique values
0 missing
CATS2D_04_LLnumeric21 unique values
0 missing
ATS5pnumeric217 unique values
0 missing
ATSC6vnumeric253 unique values
0 missing
ATSC4vnumeric251 unique values
0 missing
ATS6inumeric215 unique values
0 missing
BLTA96numeric136 unique values
0 missing
MLOGPnumeric173 unique values
0 missing
MLOGP2numeric173 unique values
0 missing
ATSC3vnumeric227 unique values
0 missing
BLTD48numeric133 unique values
0 missing
BLTF96numeric133 unique values
0 missing
ATS4enumeric200 unique values
0 missing
ATS4inumeric193 unique values
0 missing
Eta_C_Anumeric185 unique values
0 missing
Eta_betaS_Anumeric61 unique values
0 missing
SM08_EA.ed.numeric183 unique values
0 missing
SM06_EA.ri.numeric224 unique values
0 missing
SM09_EA.ed.numeric180 unique values
0 missing
SM04_EA.ed.numeric189 unique values
0 missing
DLS_01numeric3 unique values
0 missing
ATS4pnumeric212 unique values
0 missing
SpMin1_Bh.m.numeric68 unique values
0 missing
ATSC1pnumeric182 unique values
0 missing
ATSC6inumeric238 unique values
0 missing
SpMin2_Bh.e.numeric77 unique values
0 missing
ATS6enumeric216 unique values
0 missing
SM07_EA.ed.numeric182 unique values
0 missing
SM06_EA.ed.numeric190 unique values
0 missing
CATS2D_02_LLnumeric23 unique values
0 missing
SM08_EA.ri.numeric239 unique values
0 missing
ATSC5inumeric230 unique values
0 missing
DBInumeric39 unique values
0 missing
SM07_EA.ri.numeric219 unique values
0 missing
ATSC7inumeric237 unique values
0 missing
nCtnumeric3 unique values
0 missing
SM08_AEA.ed.numeric193 unique values
0 missing
ATSC7pnumeric249 unique values
0 missing
SpMin2_Bh.m.numeric92 unique values
0 missing
Eig01_EA.ed.numeric81 unique values
0 missing
SM10_AEA.dm.numeric81 unique values
0 missing
SpDiam_EA.ed.numeric95 unique values
0 missing
SpMax_EA.ed.numeric81 unique values
0 missing
ATSC6mnumeric253 unique values
0 missing
SM10_EA.ed.numeric177 unique values
0 missing
SM05_EA.ed.numeric182 unique values
0 missing
SpMin2_Bh.s.numeric110 unique values
0 missing
ATSC4inumeric230 unique values
0 missing
ATSC4mnumeric253 unique values
0 missing
SM06_AEA.ed.numeric187 unique values
0 missing
SM12_EA.ed.numeric171 unique values
0 missing
SM13_EA.ed.numeric168 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
259
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
2.72
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.97
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
-0.09
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
42.41
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.
Quartile3MeansOfNumericAtts
15.16
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.
PercentageOfNumericFeatures
98.44
Percentage of numeric 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
-1.08
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.35
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.52
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
2.73
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
9.61
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.58
First quartile of kurtosis 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.
Quartile1MeansOfNumericAtts
3.74
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
-0.24
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
10.83
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.17
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.42
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.31
First quartile of standard deviation of attributes of the numeric type.
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
0.25
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
0.16
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
9.54
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.87
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
0.19
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.78
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.83
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4641
0 runs - estimation_procedure: 50 times Clustering
Define a new task