Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073

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: CHEMBL2073 (TID: 18033), and it has 137 rows and 67 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.

69 features

pXC50 (target)numeric68 unique values
0 missing
molecule_id (row identifier)nominal137 unique values
0 missing
SpMin8_Bh.i.numeric100 unique values
0 missing
SpMin8_Bh.e.numeric100 unique values
0 missing
ATSC6inumeric132 unique values
0 missing
SpMax8_Bh.v.numeric100 unique values
0 missing
SpMax8_Bh.p.numeric102 unique values
0 missing
MWC07numeric120 unique values
0 missing
ATS1enumeric121 unique values
0 missing
ATS2inumeric126 unique values
0 missing
ATSC3vnumeric134 unique values
0 missing
SpMin7_Bh.p.numeric112 unique values
0 missing
TIC1numeric136 unique values
0 missing
SpMin8_Bh.p.numeric96 unique values
0 missing
SpMin8_Bh.v.numeric86 unique values
0 missing
SpMax8_Bh.i.numeric98 unique values
0 missing
ATSC7inumeric132 unique values
0 missing
ATSC5inumeric131 unique values
0 missing
SpMax8_Bh.e.numeric100 unique values
0 missing
SaasCnumeric136 unique values
0 missing
SpMax7_Bh.i.numeric108 unique values
0 missing
MWC06numeric114 unique values
0 missing
ATSC3inumeric132 unique values
0 missing
ATSC4vnumeric136 unique values
0 missing
SpMax7_Bh.e.numeric110 unique values
0 missing
ATS1inumeric123 unique values
0 missing
Eig09_AEA.ed.numeric119 unique values
0 missing
Eta_Lnumeric135 unique values
0 missing
SpMin8_Bh.m.numeric88 unique values
0 missing
TIC2numeric135 unique values
0 missing
Eig14_EAnumeric100 unique values
0 missing
Eig14_EA.bo.numeric105 unique values
0 missing
Eig14_EA.ed.numeric103 unique values
0 missing
SM08_AEA.dm.numeric100 unique values
0 missing
SM09_AEA.ri.numeric103 unique values
0 missing
ATSC7mnumeric136 unique values
0 missing
ATSC4inumeric131 unique values
0 missing
ATS6vnumeric130 unique values
0 missing
ATS6pnumeric131 unique values
0 missing
ATS7enumeric125 unique values
0 missing
SpMax6_Bh.v.numeric116 unique values
0 missing
nBTnumeric45 unique values
0 missing
SpMin8_Bh.s.numeric106 unique values
0 missing
SpMax7_Bh.v.numeric115 unique values
0 missing
ATS2enumeric123 unique values
0 missing
SpMax6_Bh.p.numeric106 unique values
0 missing
ATS3inumeric128 unique values
0 missing
ON0Vnumeric132 unique values
0 missing
ATSC7pnumeric135 unique values
0 missing
X1MulPernumeric136 unique values
0 missing
Eig08_AEA.ed.numeric119 unique values
0 missing
ATSC6pnumeric135 unique values
0 missing
Spnumeric134 unique values
0 missing
ATS7inumeric133 unique values
0 missing
MWC08numeric117 unique values
0 missing
SpMin2_Bh.s.numeric99 unique values
0 missing
TPCnumeric124 unique values
0 missing
SpMin6_Bh.i.numeric114 unique values
0 missing
Eig14_AEA.ri.numeric116 unique values
0 missing
Eig14_EA.ri.numeric112 unique values
0 missing
Wapnumeric125 unique values
0 missing
Eta_Cnumeric136 unique values
0 missing
X1Pernumeric136 unique values
0 missing
X5numeric123 unique values
0 missing
TIC3numeric134 unique values
0 missing
TIC4numeric130 unique values
0 missing
TIC5numeric129 unique values
0 missing
X3solnumeric126 unique values
0 missing
ATS5vnumeric128 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
137
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
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
1.61
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
0.43
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
1131.31
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
0.19
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.44
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
-0.71
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.5
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.22
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.13
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
2465.73
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
0.1
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.16
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.51
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
41.3
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.41
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
75128.71
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
0.05
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.37
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.64
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.16
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.09
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.39
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
167238.68
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.96
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.14
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-CHEMBL2073
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073
0 runs - estimation_procedure: 50 times Clustering
Define a new task