Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508

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: CHEMBL5508 (TID: 101002), and it has 368 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)numeric111 unique values
0 missing
molecule_id (row identifier)nominal368 unique values
0 missing
SpDiam_AEA.bo.numeric185 unique values
0 missing
H.048numeric4 unique values
0 missing
SpDiam_AEA.ri.numeric179 unique values
0 missing
D.Dtr09numeric185 unique values
0 missing
SpMin3_Bh.p.numeric189 unique values
0 missing
SRW09numeric35 unique values
0 missing
Eig06_AEA.bo.numeric190 unique values
0 missing
nC.N.N.numeric2 unique values
0 missing
nR09numeric5 unique values
0 missing
CATS2D_06_LLnumeric17 unique values
0 missing
MPC08numeric137 unique values
0 missing
ATSC7pnumeric339 unique values
0 missing
ATS6pnumeric295 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
SaaOnumeric42 unique values
0 missing
C.030numeric2 unique values
0 missing
ATS5pnumeric281 unique values
0 missing
piPC08numeric233 unique values
0 missing
X4solnumeric263 unique values
0 missing
SpDiam_EA.ed.numeric181 unique values
0 missing
ATS6enumeric300 unique values
0 missing
piPC06numeric222 unique values
0 missing
Chi1_EA.dm.numeric199 unique values
0 missing
nFuranesnumeric2 unique values
0 missing
Eig01_EA.ed.numeric162 unique values
0 missing
SM10_AEA.dm.numeric162 unique values
0 missing
SpMax_EA.ed.numeric162 unique values
0 missing
C.029numeric3 unique values
0 missing
SpMin4_Bh.m.numeric199 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
Eig06_AEA.ri.numeric258 unique values
0 missing
MPC07numeric120 unique values
0 missing
X4vnumeric338 unique values
0 missing
P_VSA_LogP_5numeric192 unique values
0 missing
SpMin3_Bh.v.numeric177 unique values
0 missing
SM13_EA.ed.numeric212 unique values
0 missing
SM14_EA.ed.numeric216 unique values
0 missing
SM15_EA.ed.numeric217 unique values
0 missing
X5Anumeric27 unique values
0 missing
Uinumeric16 unique values
0 missing
X5solnumeric263 unique values
0 missing
MPC06numeric105 unique values
0 missing
CATS2D_08_DAnumeric4 unique values
0 missing
X3vnumeric327 unique values
0 missing
SpMin3_Bh.e.numeric164 unique values
0 missing
MWC09numeric216 unique values
0 missing
SpMax6_Bh.m.numeric251 unique values
0 missing
Eig05_AEA.dm.numeric226 unique values
0 missing
piPC07numeric222 unique values
0 missing
Eig01_AEA.bo.numeric137 unique values
0 missing
SpMax_AEA.bo.numeric137 unique values
0 missing
SM11_EA.ed.numeric214 unique values
0 missing
SM12_EA.ed.numeric218 unique values
0 missing
SM11_EAnumeric217 unique values
0 missing
ATS6vnumeric307 unique values
0 missing
MATS5inumeric246 unique values
0 missing
SM10_EAnumeric214 unique values
0 missing
X4numeric236 unique values
0 missing
nCarnumeric16 unique values
0 missing
SRW10numeric193 unique values
0 missing
PCDnumeric215 unique values
0 missing
SM15_EAnumeric227 unique values
0 missing
ATS6inumeric303 unique values
0 missing
SpMin3_Bh.i.numeric161 unique values
0 missing
SM12_EAnumeric221 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
368
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.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
15.72
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.06
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
1.38
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
106.7
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
11.56
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
98.51
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
-2.5
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.15
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.2
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
0.87
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
57.18
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.24
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
1.77
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1.07
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
9.68
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.85
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.51
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.
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
0.18
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.23
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
-0.21
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.69
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.01
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
-0.52
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.48
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.23
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-CHEMBL5508
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5508
0 runs - estimation_procedure: 50 times Clustering
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