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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL2634 (TID: 10844), and it has 166 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)numeric76 unique values
0 missing
SpMin8_Bh.i.numeric109 unique values
0 missing
RBFnumeric76 unique values
0 missing
SpMax1_Bh.m.numeric126 unique values
0 missing
ATS4enumeric157 unique values
0 missing
nRNHOnumeric2 unique values
0 missing
ATSC7vnumeric162 unique values
0 missing
SM02_AEA.ri.numeric146 unique values
0 missing
Eig07_EA.ed.numeric146 unique values
0 missing
Eig07_AEA.ed.numeric136 unique values
0 missing
SM04_EA.ri.numeric150 unique values
0 missing
SpMaxA_EA.dm.numeric67 unique values
0 missing
ATSC3inumeric158 unique values
0 missing
ATSC2inumeric151 unique values
0 missing
ATSC1inumeric142 unique values
0 missing
SM05_EA.ri.numeric151 unique values
0 missing
ATS4inumeric156 unique values
0 missing
X1Anumeric45 unique values
0 missing
SpMax4_Bh.m.numeric142 unique values
0 missing
SM03_AEA.ed.numeric137 unique values
0 missing
Eig05_AEA.bo.numeric134 unique values
0 missing
SpMin4_Bh.p.numeric132 unique values
0 missing
SpMin3_Bh.i.numeric138 unique values
0 missing
SpMax4_Bh.p.numeric133 unique values
0 missing
ZM1Madnumeric162 unique values
0 missing
Eig04_EA.ri.numeric145 unique values
0 missing
Eig04_AEA.ri.numeric147 unique values
0 missing
ATS7inumeric157 unique values
0 missing
ATS5inumeric153 unique values
0 missing
SpMin6_Bh.p.numeric131 unique values
0 missing
SM06_EAnumeric142 unique values
0 missing
TPCnumeric143 unique values
0 missing
SpMin4_Bh.e.numeric134 unique values
0 missing
ATS8inumeric161 unique values
0 missing
ATS8enumeric159 unique values
0 missing
ATSC3mnumeric162 unique values
0 missing
ATSC6mnumeric164 unique values
0 missing
SpMin7_Bh.m.numeric113 unique values
0 missing
SpMin7_Bh.e.numeric117 unique values
0 missing
SpMax2_Bh.i.numeric117 unique values
0 missing
MCDnumeric101 unique values
0 missing
ON1Vnumeric154 unique values
0 missing
SM12_AEA.ri.numeric131 unique values
0 missing
Eig02_EA.bo.numeric131 unique values
0 missing
SpMax2_Bh.e.numeric118 unique values
0 missing
SM11_AEA.dm.numeric146 unique values
0 missing
Eig02_EA.ed.numeric146 unique values
0 missing
SM10_AEA.bo.numeric132 unique values
0 missing
Eig02_EAnumeric132 unique values
0 missing
Eig02_AEA.bo.numeric128 unique values
0 missing
Eig02_EA.ri.numeric138 unique values
0 missing
Eig02_AEA.ri.numeric145 unique values
0 missing
SpMax6_Bh.i.numeric133 unique values
0 missing
SM06_EA.ri.numeric150 unique values
0 missing
ATSC4inumeric159 unique values
0 missing
SpMin5_Bh.m.numeric129 unique values
0 missing
ATSC8mnumeric165 unique values
0 missing
Eig02_AEA.ed.numeric137 unique values
0 missing
GGI5numeric130 unique values
0 missing
SpMin4_Bh.i.numeric135 unique values
0 missing
ATS3inumeric155 unique values
0 missing
molecule_id (row identifier)nominal166 unique values
0 missing
SM03_EA.ri.numeric131 unique values
0 missing
PW4numeric67 unique values
0 missing
GATS2vnumeric139 unique values
0 missing
GATS2pnumeric128 unique values
0 missing
SpMin6_Bh.m.numeric123 unique values
0 missing
SpMin7_Bh.p.numeric119 unique values
0 missing
SpMin5_Bh.s.numeric111 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
166
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.
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
98.55
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.14
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
1.39
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
-0.96
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.24
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.47
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.45
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
-0.52
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
1.06
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
4.98
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
-0.01
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.56
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.38
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
7.18
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.42
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
27.01
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
186.88
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
5.14
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
58.41
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
1.04
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
-0.32
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
1.9
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.62
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.06
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
-1.7
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
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-CHEMBL2634
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2634
0 runs - estimation_procedure: 50 times Clustering
Define a new task