Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020

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: CHEMBL6020 (TID: 102394), and it has 19 rows and 240 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.

242 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal19 unique values
0 missing
nArORnumeric4 unique values
0 missing
Mpnumeric15 unique values
0 missing
C.003numeric7 unique values
0 missing
C.025numeric6 unique values
0 missing
GATS1vnumeric18 unique values
0 missing
SpMAD_EA.bo.numeric18 unique values
0 missing
MATS3vnumeric18 unique values
0 missing
PDInumeric18 unique values
0 missing
AACnumeric17 unique values
0 missing
AECCnumeric18 unique values
0 missing
ALOGPnumeric18 unique values
0 missing
ALOGP2numeric18 unique values
0 missing
AMRnumeric18 unique values
0 missing
AMWnumeric18 unique values
0 missing
ARRnumeric11 unique values
0 missing
ATS1enumeric18 unique values
0 missing
ATS1inumeric18 unique values
0 missing
ATS1mnumeric17 unique values
0 missing
ATS1pnumeric18 unique values
0 missing
ATS1snumeric18 unique values
0 missing
ATS1vnumeric18 unique values
0 missing
ATS2enumeric18 unique values
0 missing
ATS2inumeric18 unique values
0 missing
ATS2mnumeric17 unique values
0 missing
ATS2pnumeric18 unique values
0 missing
ATS2snumeric18 unique values
0 missing
ATS2vnumeric18 unique values
0 missing
ATS3enumeric18 unique values
0 missing
ATS3inumeric18 unique values
0 missing
ATS3mnumeric18 unique values
0 missing
ATS3pnumeric18 unique values
0 missing
ATS3snumeric18 unique values
0 missing
ATS3vnumeric18 unique values
0 missing
ATS4enumeric18 unique values
0 missing
ATS4inumeric18 unique values
0 missing
ATS4mnumeric18 unique values
0 missing
ATS4pnumeric18 unique values
0 missing
ATS4snumeric18 unique values
0 missing
ATS4vnumeric18 unique values
0 missing
ATS5enumeric18 unique values
0 missing
ATS5inumeric18 unique values
0 missing
ATS5mnumeric18 unique values
0 missing
ATS5pnumeric18 unique values
0 missing
ATS5snumeric18 unique values
0 missing
ATS5vnumeric18 unique values
0 missing
ATS6enumeric18 unique values
0 missing
ATS6inumeric18 unique values
0 missing
ATS6mnumeric18 unique values
0 missing
ATS6pnumeric18 unique values
0 missing
ATS6snumeric18 unique values
0 missing
ATS6vnumeric18 unique values
0 missing
ATS7enumeric18 unique values
0 missing
ATS7inumeric18 unique values
0 missing
ATS7mnumeric18 unique values
0 missing
ATS7pnumeric18 unique values
0 missing
ATS7snumeric18 unique values
0 missing
ATS7vnumeric18 unique values
0 missing
ATS8enumeric18 unique values
0 missing
ATS8inumeric18 unique values
0 missing
ATS8mnumeric18 unique values
0 missing
ATS8pnumeric17 unique values
0 missing
ATS8snumeric18 unique values
0 missing
ATS8vnumeric18 unique values
0 missing
ATSC1enumeric18 unique values
0 missing
ATSC1inumeric18 unique values
0 missing
ATSC1mnumeric18 unique values
0 missing
ATSC1pnumeric18 unique values
0 missing
ATSC1snumeric18 unique values
0 missing
ATSC1vnumeric18 unique values
0 missing
ATSC2enumeric18 unique values
0 missing
ATSC2inumeric18 unique values
0 missing
ATSC2mnumeric18 unique values
0 missing
ATSC2pnumeric18 unique values
0 missing
ATSC2snumeric18 unique values
0 missing
ATSC2vnumeric18 unique values
0 missing
ATSC3enumeric18 unique values
0 missing
ATSC3inumeric18 unique values
0 missing
ATSC3mnumeric18 unique values
0 missing
ATSC3pnumeric18 unique values
0 missing
ATSC3snumeric18 unique values
0 missing
ATSC3vnumeric18 unique values
0 missing
ATSC4enumeric18 unique values
0 missing
ATSC4inumeric18 unique values
0 missing
ATSC4mnumeric18 unique values
0 missing
ATSC4pnumeric18 unique values
0 missing
ATSC4snumeric18 unique values
0 missing
ATSC4vnumeric18 unique values
0 missing
ATSC5enumeric18 unique values
0 missing
ATSC5inumeric18 unique values
0 missing
ATSC5mnumeric18 unique values
0 missing
ATSC5pnumeric18 unique values
0 missing
ATSC5snumeric18 unique values
0 missing
ATSC5vnumeric18 unique values
0 missing
ATSC6enumeric18 unique values
0 missing
ATSC6inumeric18 unique values
0 missing
ATSC6mnumeric18 unique values
0 missing
ATSC6pnumeric18 unique values
0 missing
ATSC6snumeric18 unique values
0 missing
ATSC6vnumeric18 unique values
0 missing
ATSC7enumeric18 unique values
0 missing
ATSC7inumeric18 unique values
0 missing
ATSC7mnumeric18 unique values
0 missing
ATSC7pnumeric18 unique values
0 missing
ATSC7snumeric18 unique values
0 missing
ATSC7vnumeric18 unique values
0 missing
ATSC8enumeric18 unique values
0 missing
ATSC8inumeric18 unique values
0 missing
ATSC8mnumeric18 unique values
0 missing
ATSC8pnumeric18 unique values
0 missing
ATSC8snumeric18 unique values
0 missing
ATSC8vnumeric18 unique values
0 missing
BACnumeric18 unique values
0 missing
BBInumeric18 unique values
0 missing
BIC0numeric15 unique values
0 missing
BIC1numeric18 unique values
0 missing
BIC2numeric15 unique values
0 missing
BIC3numeric17 unique values
0 missing
BIC4numeric16 unique values
0 missing
BIC5numeric16 unique values
0 missing
BIDnumeric17 unique values
0 missing
BLInumeric17 unique values
0 missing
BLTA96numeric17 unique values
0 missing
BLTD48numeric17 unique values
0 missing
BLTF96numeric17 unique values
0 missing
C.numeric17 unique values
0 missing
C.001numeric9 unique values
0 missing
C.002numeric8 unique values
0 missing
C.004numeric4 unique values
0 missing
C.005numeric7 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric8 unique values
0 missing
C.011numeric3 unique values
0 missing
C.012numeric2 unique values
0 missing
C.016numeric4 unique values
0 missing
C.017numeric3 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric9 unique values
0 missing
C.026numeric7 unique values
0 missing
C.027numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.038numeric3 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric7 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric11 unique values
0 missing
CATS2D_02_AAnumeric7 unique values
0 missing
CATS2D_02_ALnumeric12 unique values
0 missing
CATS2D_02_DAnumeric7 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric8 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_LLnumeric14 unique values
0 missing
CATS2D_03_AAnumeric7 unique values
0 missing
CATS2D_03_ALnumeric12 unique values
0 missing
CATS2D_03_DAnumeric6 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric10 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_LLnumeric14 unique values
0 missing
CATS2D_04_AAnumeric5 unique values
0 missing
CATS2D_04_ALnumeric10 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_LLnumeric15 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric7 unique values
0 missing
CATS2D_05_ALnumeric13 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric7 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric10 unique values
0 missing
CATS2D_05_LLnumeric14 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric8 unique values
0 missing
CATS2D_06_ALnumeric13 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
CATS2D_06_DDnumeric4 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
CATS2D_06_LLnumeric12 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
CATS2D_07_ALnumeric10 unique values
0 missing
CATS2D_07_DAnumeric5 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric9 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_08_AAnumeric7 unique values
0 missing
CATS2D_08_ALnumeric13 unique values
0 missing
CATS2D_08_DAnumeric6 unique values
0 missing
CATS2D_08_DDnumeric3 unique values
0 missing
CATS2D_08_DLnumeric6 unique values
0 missing
CATS2D_08_LLnumeric13 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric6 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
CATS2D_09_LLnumeric14 unique values
0 missing
CATS2D_09_NLnumeric4 unique values
0 missing
CENTnumeric18 unique values
0 missing
Chi0_AEA.bo.numeric18 unique values
0 missing
Chi0_AEA.dm.numeric18 unique values
0 missing
Chi0_AEA.ed.numeric18 unique values
0 missing
Chi0_AEA.ri.numeric18 unique values
0 missing
Chi0_EAnumeric18 unique values
0 missing
Chi0_EA.bo.numeric18 unique values
0 missing
Chi0_EA.dm.numeric18 unique values
0 missing
Chi0_EA.ed.numeric18 unique values
0 missing
Chi0_EA.ri.numeric18 unique values
0 missing
Chi1_AEA.bo.numeric18 unique values
0 missing
Chi1_AEA.dm.numeric18 unique values
0 missing
Chi1_AEA.ed.numeric18 unique values
0 missing
Chi1_AEA.ri.numeric18 unique values
0 missing
Chi1_EAnumeric18 unique values
0 missing
Chi1_EA.bo.numeric18 unique values
0 missing
Chi1_EA.dm.numeric18 unique values
0 missing
Chi1_EA.ed.numeric18 unique values
0 missing
Chi1_EA.ri.numeric18 unique values
0 missing
CIC0numeric18 unique values
0 missing
CIC1numeric18 unique values
0 missing
CIC2numeric18 unique values
0 missing
CIC3numeric18 unique values
0 missing
CIC4numeric18 unique values
0 missing
CIC5numeric17 unique values
0 missing
CIDnumeric18 unique values
0 missing
Cl.089numeric3 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric18 unique values
0 missing
DBInumeric17 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
19
Number of instances (rows) of the dataset.
NumberOfFeatures
242
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
241
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile2KurtosisOfNumericAtts
0.58
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
12.74
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.51
Second quartile (Median) of means 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
1.16
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
27.39
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
1.08
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.27
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.78
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.87
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
19
Maximum kurtosis 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
2.36
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
3299.89
Maximum of means among attributes of the numeric type.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
99.59
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
14.79
Third quartile of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinSkewnessOfNumericAtts
-2.72
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.41
Percentage of nominal 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.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.62
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.36
Maximum skewness among attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.47
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
8.58
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
3035.28
Maximum standard deviation of attributes of the numeric type.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.07
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
1.94
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.46
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
34.29
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.48
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.62
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6020
0 runs - estimation_procedure: 50 times Clustering
Define a new task