Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193

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: CHEMBL1293193 (TID: 103640), and it has 12 rows and 113 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.

115 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
AMRnumeric12 unique values
0 missing
ATS1inumeric10 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric11 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS5inumeric9 unique values
0 missing
ATS6enumeric12 unique values
0 missing
ATS6inumeric10 unique values
0 missing
ATS7inumeric11 unique values
0 missing
ATS8enumeric9 unique values
0 missing
ATS8inumeric8 unique values
0 missing
ATSC1inumeric10 unique values
0 missing
ATSC1mnumeric10 unique values
0 missing
ATSC1pnumeric10 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATSC2inumeric12 unique values
0 missing
ATSC2mnumeric12 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
ATSC3inumeric12 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
ATSC3vnumeric12 unique values
0 missing
ATSC4inumeric12 unique values
0 missing
ATSC4mnumeric12 unique values
0 missing
ATSC4vnumeric12 unique values
0 missing
ATSC5inumeric9 unique values
0 missing
ATSC5mnumeric12 unique values
0 missing
ATSC5vnumeric12 unique values
0 missing
ATSC6inumeric12 unique values
0 missing
ATSC6mnumeric12 unique values
0 missing
ATSC6vnumeric12 unique values
0 missing
ATSC7inumeric12 unique values
0 missing
ATSC7vnumeric12 unique values
0 missing
ATSC8inumeric9 unique values
0 missing
ATSC8mnumeric9 unique values
0 missing
ATSC8vnumeric9 unique values
0 missing
C.011numeric2 unique values
0 missing
C.043numeric3 unique values
0 missing
CATS2D_01_LLnumeric7 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_LLnumeric6 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
CATS2D_04_NLnumeric4 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric6 unique values
0 missing
CATS2D_07_LLnumeric5 unique values
0 missing
CATS2D_08_LLnumeric4 unique values
0 missing
CATS2D_09_ANnumeric3 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CIC0numeric8 unique values
0 missing
DBInumeric7 unique values
0 missing
D.Dtr05numeric8 unique values
0 missing
DECCnumeric8 unique values
0 missing
Eig04_AEA.bo.numeric7 unique values
0 missing
Eig07_EA.bo.numeric6 unique values
0 missing
Eig08_AEA.ri.numeric5 unique values
0 missing
Eig08_EAnumeric5 unique values
0 missing
Eig08_EA.ri.numeric5 unique values
0 missing
Eig10_AEA.bo.numeric5 unique values
0 missing
Eig10_EA.bo.numeric5 unique values
0 missing
Eig11_AEA.ri.numeric5 unique values
0 missing
Eig11_EA.ri.numeric5 unique values
0 missing
Eig12_EAnumeric6 unique values
0 missing
Eig13_AEA.dm.numeric5 unique values
0 missing
Eig14_AEA.bo.numeric7 unique values
0 missing
Eig14_AEA.ed.numeric6 unique values
0 missing
Eig14_AEA.ri.numeric10 unique values
0 missing
Eig14_EA.bo.numeric7 unique values
0 missing
Eig14_EA.ri.numeric12 unique values
0 missing
Eig15_AEA.bo.numeric5 unique values
0 missing
Eig15_AEA.dm.numeric6 unique values
0 missing
Eig15_EAnumeric5 unique values
0 missing
Eig15_EA.bo.numeric5 unique values
0 missing
Eta_Bnumeric7 unique values
0 missing
Eta_betaPnumeric4 unique values
0 missing
Eta_betaS_Anumeric9 unique values
0 missing
Eta_Cnumeric12 unique values
0 missing
Eta_F_Anumeric9 unique values
0 missing
Eta_Lnumeric12 unique values
0 missing
GATS2enumeric12 unique values
0 missing
GATS2mnumeric11 unique values
0 missing
GATS4enumeric12 unique values
0 missing
GATS4pnumeric10 unique values
0 missing
GATS4snumeric12 unique values
0 missing
GATS4vnumeric12 unique values
0 missing
GATS6pnumeric9 unique values
0 missing
GATS6vnumeric10 unique values
0 missing
GATS8inumeric9 unique values
0 missing
GATS8pnumeric9 unique values
0 missing
GATS8vnumeric9 unique values
0 missing
H.047numeric6 unique values
0 missing
H.051numeric5 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
IC4numeric7 unique values
0 missing
IC5numeric7 unique values
0 missing
ISIZnumeric7 unique values
0 missing
JGI7numeric4 unique values
0 missing
MATS1inumeric10 unique values
0 missing
MATS1pnumeric8 unique values
0 missing
MATS1vnumeric10 unique values
0 missing
MATS2enumeric11 unique values
0 missing
MATS2inumeric12 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
115
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
114
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
9.58
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.05
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
0.82
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.17
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.43
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
1.49
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.18
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
8.25
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.16
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
386.95
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
3.45
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
99.13
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.38
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.8
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.87
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.75
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.93
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
66.47
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.41
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.41
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.99
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
2.59
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
12.57
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.44
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.28
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.12
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293193
0 runs - estimation_procedure: 50 times Clustering
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