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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL4729 (TID: 20085), and it has 155 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)numeric88 unique values
0 missing
AACnumeric115 unique values
0 missing
SM15_EA.bo.numeric113 unique values
0 missing
SpMax_EA.dm.numeric40 unique values
0 missing
SM15_EA.dm.numeric31 unique values
0 missing
SM14_EA.dm.numeric56 unique values
0 missing
SM13_EA.dm.numeric31 unique values
0 missing
SM12_EA.dm.numeric56 unique values
0 missing
SM11_EA.dm.numeric32 unique values
0 missing
SM10_EA.dm.numeric59 unique values
0 missing
SM09_EA.dm.numeric32 unique values
0 missing
SM08_EA.dm.numeric63 unique values
0 missing
SM07_EA.dm.numeric32 unique values
0 missing
SM06_EA.dm.numeric63 unique values
0 missing
Eig01_EA.dm.numeric40 unique values
0 missing
O.059numeric3 unique values
0 missing
nRORnumeric3 unique values
0 missing
SM05_EA.dm.numeric31 unique values
0 missing
AECCnumeric112 unique values
0 missing
ALOGPnumeric139 unique values
0 missing
ALOGP2numeric139 unique values
0 missing
AMRnumeric140 unique values
0 missing
AMWnumeric123 unique values
0 missing
ARRnumeric72 unique values
0 missing
ATS1enumeric128 unique values
0 missing
ATS1inumeric130 unique values
0 missing
ATS1mnumeric129 unique values
0 missing
ATS1pnumeric128 unique values
0 missing
ATS1snumeric135 unique values
0 missing
ATS1vnumeric132 unique values
0 missing
ATS2enumeric128 unique values
0 missing
ATS2inumeric131 unique values
0 missing
ATS2mnumeric128 unique values
0 missing
ATS2pnumeric130 unique values
0 missing
SM10_AEA.bo.numeric100 unique values
0 missing
SssssCnumeric19 unique values
0 missing
SpMax1_Bh.s.numeric68 unique values
0 missing
SM03_EA.dm.numeric24 unique values
0 missing
MAXDNnumeric144 unique values
0 missing
MATS2snumeric125 unique values
0 missing
GATS2snumeric134 unique values
0 missing
GATS2enumeric129 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
SpMin2_Bh.m.numeric106 unique values
0 missing
Eig02_EAnumeric100 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
SpMax2_Bh.i.numeric116 unique values
0 missing
SM11_AEA.dm.numeric108 unique values
0 missing
Eig02_EA.ed.numeric108 unique values
0 missing
nRCONR2numeric3 unique values
0 missing
Eig02_AEA.ed.numeric102 unique values
0 missing
ATSC2snumeric151 unique values
0 missing
C.031numeric3 unique values
0 missing
SpMax_EA.bo.numeric86 unique values
0 missing
SpDiam_EA.bo.numeric86 unique values
0 missing
SM11_AEA.ri.numeric86 unique values
0 missing
Eig01_EA.bo.numeric86 unique values
0 missing
SpMin3_Bh.s.numeric132 unique values
0 missing
X.numeric19 unique values
0 missing
MATS2enumeric118 unique values
0 missing
molecule_id (row identifier)nominal155 unique values
0 missing
ATSC2enumeric121 unique values
0 missing
C.018numeric2 unique values
0 missing
ATS4pnumeric143 unique values
0 missing
SpMax2_Bh.m.numeric118 unique values
0 missing
Eig02_AEA.ri.numeric126 unique values
0 missing
X5Avnumeric31 unique values
0 missing
SpMax2_Bh.e.numeric118 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
155
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.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.53
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.02
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.93
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.
Quartile1SkewnessOfNumericAtts
-0.13
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.9
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.32
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.53
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
3.36
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
4.33
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
2.07
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.6
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.52
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
5.02
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.44
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
18.98
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
87.22
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
4.42
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
36
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
2.98
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.86
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
2.44
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.66
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.29
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.66
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4729
0 runs - estimation_procedure: 50 times Clustering
Define a new task