Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376

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: CHEMBL4376 (TID: 100790), and it has 170 rows and 66 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.

68 features

pXC50 (target)numeric68 unique values
0 missing
molecule_id (row identifier)nominal170 unique values
0 missing
GATS2mnumeric134 unique values
0 missing
C.007numeric3 unique values
0 missing
SpMin1_Bh.e.numeric77 unique values
0 missing
SpMin3_Bh.i.numeric111 unique values
0 missing
CATS2D_05_LLnumeric18 unique values
0 missing
SpMax1_Bh.m.numeric104 unique values
0 missing
SpMin1_Bh.i.numeric77 unique values
0 missing
GGI4numeric134 unique values
0 missing
SpMAD_AEA.ed.numeric105 unique values
0 missing
Eta_betaS_Anumeric65 unique values
0 missing
SdssCnumeric117 unique values
0 missing
ATS4vnumeric161 unique values
0 missing
H.048numeric5 unique values
0 missing
SpMin3_Bh.m.numeric121 unique values
0 missing
SpMin3_Bh.e.numeric121 unique values
0 missing
CATS2D_04_LLnumeric17 unique values
0 missing
nC..N.N2numeric2 unique values
0 missing
ATS5vnumeric162 unique values
0 missing
SpMax1_Bh.e.numeric103 unique values
0 missing
ATS6pnumeric162 unique values
0 missing
SdsCHnumeric51 unique values
0 missing
SpMax1_Bh.i.numeric101 unique values
0 missing
ATS4pnumeric155 unique values
0 missing
SM08_AEA.ed.numeric138 unique values
0 missing
ATSC6pnumeric169 unique values
0 missing
SM10_EA.ri.numeric161 unique values
0 missing
SM11_EA.ri.numeric153 unique values
0 missing
SM12_EA.ri.numeric157 unique values
0 missing
SM13_EA.ri.numeric153 unique values
0 missing
SM14_EA.ri.numeric158 unique values
0 missing
SpMax1_Bh.v.numeric98 unique values
0 missing
ATSC7pnumeric168 unique values
0 missing
SpMin3_Bh.s.numeric121 unique values
0 missing
GGI5numeric134 unique values
0 missing
ATSC6inumeric156 unique values
0 missing
SpMin1_Bh.p.numeric87 unique values
0 missing
SpMax3_Bh.i.numeric126 unique values
0 missing
nR.Csnumeric5 unique values
0 missing
ATSC5inumeric165 unique values
0 missing
SM13_EA.ed.numeric147 unique values
0 missing
SM14_EA.ed.numeric146 unique values
0 missing
SM15_EA.ed.numeric143 unique values
0 missing
ATS6vnumeric159 unique values
0 missing
SpMax1_Bh.p.numeric98 unique values
0 missing
SM15_EA.ri.numeric153 unique values
0 missing
SM09_AEA.ed.numeric148 unique values
0 missing
Mvnumeric97 unique values
0 missing
ATS5pnumeric160 unique values
0 missing
Eig01_EA.bo.numeric103 unique values
0 missing
SM11_AEA.ri.numeric103 unique values
0 missing
SpDiam_EA.bo.numeric103 unique values
0 missing
SpMax_EA.bo.numeric103 unique values
0 missing
ATS5snumeric161 unique values
0 missing
O.numeric67 unique values
0 missing
SM07_EA.ed.numeric148 unique values
0 missing
SM08_EA.ed.numeric150 unique values
0 missing
SM09_EA.ed.numeric142 unique values
0 missing
SM10_EA.ed.numeric153 unique values
0 missing
SM11_EA.ed.numeric148 unique values
0 missing
SM12_EA.ed.numeric151 unique values
0 missing
SM03_EA.ed.numeric115 unique values
0 missing
MATS3inumeric135 unique values
0 missing
SpMax6_Bh.m.numeric151 unique values
0 missing
SM06_EA.ed.numeric152 unique values
0 missing
C.025numeric8 unique values
0 missing
SM05_EA.ed.numeric139 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
170
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.47
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.19
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
11.47
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.08
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
1.18
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
36.79
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
13.05
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
1.47
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
-0.63
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.87
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
3.12
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.45
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.92
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
4.42
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.64
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
0.85
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
0.27
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
8.11
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.17
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.46
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
0.63
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.4
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.11
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
0.65
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
0.78
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.58
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-CHEMBL4376
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4376
0 runs - estimation_procedure: 50 times Clustering
Define a new task