Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2602 (TID: 12933), and it has 30 rows and 174 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.

176 features

pXC50 (target)numeric30 unique values
0 missing
molecule_id (row identifier)nominal30 unique values
0 missing
SPInumeric25 unique values
0 missing
P_VSA_LogP_6numeric8 unique values
0 missing
MATS4pnumeric26 unique values
0 missing
GATS4pnumeric26 unique values
0 missing
D.Dtr04numeric11 unique values
0 missing
ATSC6pnumeric27 unique values
0 missing
GATS7mnumeric27 unique values
0 missing
ATS3mnumeric26 unique values
0 missing
DBInumeric20 unique values
0 missing
Eig01_EA.bo.numeric17 unique values
0 missing
MATS4inumeric26 unique values
0 missing
MATS5enumeric25 unique values
0 missing
MATS6enumeric25 unique values
0 missing
MCDnumeric18 unique values
0 missing
nBeta.Lactamsnumeric2 unique values
0 missing
nR04numeric2 unique values
0 missing
SM10_EA.bo.numeric25 unique values
0 missing
SM11_AEA.ri.numeric17 unique values
0 missing
SM11_EA.bo.numeric25 unique values
0 missing
SM12_EA.bo.numeric25 unique values
0 missing
SM13_EA.bo.numeric25 unique values
0 missing
SM14_EA.bo.numeric25 unique values
0 missing
SM15_EA.bo.numeric25 unique values
0 missing
SpDiam_EA.bo.numeric17 unique values
0 missing
SpMax_EA.bo.numeric17 unique values
0 missing
TIEnumeric27 unique values
0 missing
GATS7inumeric25 unique values
0 missing
MATS7inumeric26 unique values
0 missing
SpMin8_Bh.i.numeric22 unique values
0 missing
C.009numeric2 unique values
0 missing
SpMax2_Bh.p.numeric16 unique values
0 missing
ZM1MulPernumeric25 unique values
0 missing
MATS6pnumeric26 unique values
0 missing
SM06_EA.bo.numeric24 unique values
0 missing
SM08_EA.bo.numeric25 unique values
0 missing
SM09_EA.bo.numeric25 unique values
0 missing
H.048numeric2 unique values
0 missing
AACnumeric23 unique values
0 missing
AECCnumeric25 unique values
0 missing
ALOGPnumeric26 unique values
0 missing
ALOGP2numeric26 unique values
0 missing
AMRnumeric26 unique values
0 missing
AMWnumeric24 unique values
0 missing
ARRnumeric15 unique values
0 missing
ATS1enumeric24 unique values
0 missing
ATS1inumeric24 unique values
0 missing
ATS1mnumeric24 unique values
0 missing
ATS1pnumeric24 unique values
0 missing
ATS1snumeric25 unique values
0 missing
ATS1vnumeric24 unique values
0 missing
ATS2enumeric24 unique values
0 missing
ATS2inumeric24 unique values
0 missing
ATS2mnumeric24 unique values
0 missing
ATS2pnumeric25 unique values
0 missing
ATS2snumeric27 unique values
0 missing
ATS2vnumeric25 unique values
0 missing
ATS3enumeric26 unique values
0 missing
ATS3inumeric26 unique values
0 missing
ATS3pnumeric25 unique values
0 missing
ATS3snumeric27 unique values
0 missing
ATS3vnumeric24 unique values
0 missing
ATS4enumeric24 unique values
0 missing
ATS4inumeric26 unique values
0 missing
ATS4mnumeric26 unique values
0 missing
ATS4pnumeric27 unique values
0 missing
ATS4snumeric27 unique values
0 missing
ATS4vnumeric27 unique values
0 missing
ATS5enumeric27 unique values
0 missing
ATS5inumeric26 unique values
0 missing
ATS5mnumeric27 unique values
0 missing
ATS5pnumeric26 unique values
0 missing
ATS5snumeric27 unique values
0 missing
ATS5vnumeric27 unique values
0 missing
ATS6enumeric26 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATS6mnumeric27 unique values
0 missing
ATS6pnumeric25 unique values
0 missing
ATS6snumeric27 unique values
0 missing
ATS6vnumeric27 unique values
0 missing
ATS7enumeric26 unique values
0 missing
ATS7inumeric24 unique values
0 missing
ATS7mnumeric25 unique values
0 missing
ATS7pnumeric27 unique values
0 missing
ATS7snumeric27 unique values
0 missing
ATS7vnumeric26 unique values
0 missing
ATS8enumeric27 unique values
0 missing
ATS8inumeric25 unique values
0 missing
ATS8mnumeric26 unique values
0 missing
ATS8pnumeric27 unique values
0 missing
ATS8snumeric26 unique values
0 missing
ATS8vnumeric25 unique values
0 missing
ATSC1enumeric24 unique values
0 missing
ATSC1inumeric24 unique values
0 missing
ATSC1mnumeric24 unique values
0 missing
ATSC1pnumeric24 unique values
0 missing
ATSC1snumeric26 unique values
0 missing
ATSC1vnumeric24 unique values
0 missing
ATSC2enumeric26 unique values
0 missing
ATSC2inumeric25 unique values
0 missing
ATSC2mnumeric26 unique values
0 missing
ATSC2pnumeric26 unique values
0 missing
ATSC2snumeric27 unique values
0 missing
ATSC2vnumeric26 unique values
0 missing
ATSC3enumeric26 unique values
0 missing
ATSC3inumeric25 unique values
0 missing
ATSC3mnumeric26 unique values
0 missing
ATSC3pnumeric26 unique values
0 missing
ATSC3snumeric27 unique values
0 missing
ATSC3vnumeric26 unique values
0 missing
ATSC4enumeric26 unique values
0 missing
ATSC4inumeric27 unique values
0 missing
ATSC4mnumeric27 unique values
0 missing
ATSC4pnumeric27 unique values
0 missing
ATSC4snumeric27 unique values
0 missing
ATSC4vnumeric27 unique values
0 missing
ATSC5enumeric27 unique values
0 missing
ATSC5inumeric27 unique values
0 missing
ATSC5mnumeric27 unique values
0 missing
ATSC5pnumeric27 unique values
0 missing
ATSC5snumeric27 unique values
0 missing
ATSC5vnumeric27 unique values
0 missing
ATSC6enumeric26 unique values
0 missing
ATSC6inumeric26 unique values
0 missing
ATSC6mnumeric27 unique values
0 missing
ATSC6snumeric27 unique values
0 missing
ATSC6vnumeric27 unique values
0 missing
ATSC7enumeric27 unique values
0 missing
ATSC7inumeric25 unique values
0 missing
ATSC7mnumeric27 unique values
0 missing
ATSC7pnumeric27 unique values
0 missing
ATSC7snumeric27 unique values
0 missing
ATSC7vnumeric27 unique values
0 missing
ATSC8enumeric26 unique values
0 missing
ATSC8inumeric26 unique values
0 missing
ATSC8mnumeric27 unique values
0 missing
ATSC8pnumeric27 unique values
0 missing
ATSC8snumeric27 unique values
0 missing
ATSC8vnumeric27 unique values
0 missing
BACnumeric19 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric23 unique values
0 missing
BIC1numeric21 unique values
0 missing
BIC2numeric24 unique values
0 missing
BIC3numeric22 unique values
0 missing
BIC4numeric20 unique values
0 missing
BIC5numeric21 unique values
0 missing
BIDnumeric19 unique values
0 missing
BLInumeric24 unique values
0 missing
BLTA96numeric22 unique values
0 missing
BLTD48numeric23 unique values
0 missing
BLTF96numeric23 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric19 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric4 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.024numeric9 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric4 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric3 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric11 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
30
Number of instances (rows) of the dataset.
NumberOfFeatures
176
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
175
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
5.87
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.47
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
0.78
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.17
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
6.48
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
0.71
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.13
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
30
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.66
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
586.37
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
1.61
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
99.43
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
12
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.65
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.57
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
5.48
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.08
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
144.85
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.63
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.57
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
0.97
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
1.28
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
18.5
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.31
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.16
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.18
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-CHEMBL2602
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2602
0 runs - estimation_procedure: 50 times Clustering
Define a new task