Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL2732 (TID: 13074), and it has 15 rows and 244 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.

246 features

pXC50 (target)numeric8 unique values
0 missing
molecule_id (row identifier)nominal15 unique values
0 missing
Eig01_EA.ri.numeric10 unique values
0 missing
Eig02_AEA.ed.numeric12 unique values
0 missing
Eig02_EA.ed.numeric13 unique values
0 missing
F.084numeric2 unique values
0 missing
JGI3numeric11 unique values
0 missing
JGI7numeric10 unique values
0 missing
SM05_EA.ed.numeric13 unique values
0 missing
SM07_EA.ri.numeric14 unique values
0 missing
SM08_EA.ri.numeric15 unique values
0 missing
SM09_EAnumeric12 unique values
0 missing
SM09_EA.ri.numeric15 unique values
0 missing
SM10_EAnumeric13 unique values
0 missing
SM10_EA.ri.numeric14 unique values
0 missing
SM11_AEA.dm.numeric13 unique values
0 missing
SM11_EAnumeric13 unique values
0 missing
SM11_EA.ri.numeric15 unique values
0 missing
SM12_EAnumeric12 unique values
0 missing
SM12_EA.ri.numeric15 unique values
0 missing
SM13_EAnumeric13 unique values
0 missing
SM13_EA.ri.numeric15 unique values
0 missing
SM14_EAnumeric13 unique values
0 missing
SM14_EA.ri.numeric15 unique values
0 missing
SM15_EA.ri.numeric14 unique values
0 missing
SpMax1_Bh.s.numeric9 unique values
0 missing
SpMax_EA.ri.numeric10 unique values
0 missing
SsssNnumeric12 unique values
0 missing
GATS5mnumeric15 unique values
0 missing
NssOnumeric5 unique values
0 missing
Psi_e_0numeric15 unique values
0 missing
SssOnumeric13 unique values
0 missing
SssCH2numeric15 unique values
0 missing
Eig02_AEA.ri.numeric12 unique values
0 missing
Eig02_EA.ri.numeric12 unique values
0 missing
Eta_FL_Anumeric12 unique values
0 missing
GATS1snumeric15 unique values
0 missing
GATS5enumeric14 unique values
0 missing
GATS5snumeric15 unique values
0 missing
GATS8vnumeric15 unique values
0 missing
IC2numeric14 unique values
0 missing
MATS3snumeric15 unique values
0 missing
MATS5enumeric15 unique values
0 missing
MATS5snumeric15 unique values
0 missing
MATS6snumeric15 unique values
0 missing
nArXnumeric3 unique values
0 missing
SpDiam_EA.ri.numeric11 unique values
0 missing
SpMAD_EA.ed.numeric13 unique values
0 missing
Eig02_EAnumeric13 unique values
0 missing
SM10_AEA.bo.numeric13 unique values
0 missing
GATS3enumeric15 unique values
0 missing
GATS3snumeric15 unique values
0 missing
MATS4enumeric15 unique values
0 missing
MATS4snumeric15 unique values
0 missing
AACnumeric13 unique values
0 missing
AECCnumeric13 unique values
0 missing
ALOGPnumeric14 unique values
0 missing
ALOGP2numeric14 unique values
0 missing
AMRnumeric14 unique values
0 missing
AMWnumeric13 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATS1enumeric13 unique values
0 missing
ATS1inumeric13 unique values
0 missing
ATS1mnumeric13 unique values
0 missing
ATS1pnumeric11 unique values
0 missing
ATS1snumeric15 unique values
0 missing
ATS1vnumeric13 unique values
0 missing
ATS2enumeric14 unique values
0 missing
ATS2inumeric14 unique values
0 missing
ATS2mnumeric14 unique values
0 missing
ATS2pnumeric13 unique values
0 missing
ATS2snumeric15 unique values
0 missing
ATS2vnumeric14 unique values
0 missing
ATS3enumeric14 unique values
0 missing
ATS3inumeric14 unique values
0 missing
ATS3mnumeric15 unique values
0 missing
ATS3pnumeric14 unique values
0 missing
ATS3snumeric14 unique values
0 missing
ATS3vnumeric15 unique values
0 missing
ATS4enumeric14 unique values
0 missing
ATS4inumeric15 unique values
0 missing
ATS4mnumeric15 unique values
0 missing
ATS4pnumeric15 unique values
0 missing
ATS4snumeric15 unique values
0 missing
ATS4vnumeric15 unique values
0 missing
ATS5enumeric15 unique values
0 missing
ATS5inumeric15 unique values
0 missing
ATS5mnumeric15 unique values
0 missing
ATS5pnumeric14 unique values
0 missing
ATS5snumeric14 unique values
0 missing
ATS5vnumeric15 unique values
0 missing
ATS6enumeric15 unique values
0 missing
ATS6inumeric15 unique values
0 missing
ATS6mnumeric15 unique values
0 missing
ATS6pnumeric13 unique values
0 missing
ATS6snumeric15 unique values
0 missing
ATS6vnumeric15 unique values
0 missing
ATS7enumeric15 unique values
0 missing
ATS7inumeric15 unique values
0 missing
ATS7mnumeric15 unique values
0 missing
ATS7pnumeric15 unique values
0 missing
ATS7snumeric14 unique values
0 missing
ATS7vnumeric15 unique values
0 missing
ATS8enumeric15 unique values
0 missing
ATS8inumeric15 unique values
0 missing
ATS8mnumeric15 unique values
0 missing
ATS8pnumeric15 unique values
0 missing
ATS8snumeric15 unique values
0 missing
ATS8vnumeric15 unique values
0 missing
ATSC1enumeric13 unique values
0 missing
ATSC1inumeric13 unique values
0 missing
ATSC1mnumeric13 unique values
0 missing
ATSC1pnumeric13 unique values
0 missing
ATSC1snumeric15 unique values
0 missing
ATSC1vnumeric13 unique values
0 missing
ATSC2enumeric14 unique values
0 missing
ATSC2inumeric14 unique values
0 missing
ATSC2mnumeric14 unique values
0 missing
ATSC2pnumeric14 unique values
0 missing
ATSC2snumeric15 unique values
0 missing
ATSC2vnumeric14 unique values
0 missing
ATSC3enumeric15 unique values
0 missing
ATSC3inumeric15 unique values
0 missing
ATSC3mnumeric15 unique values
0 missing
ATSC3pnumeric15 unique values
0 missing
ATSC3snumeric15 unique values
0 missing
ATSC3vnumeric14 unique values
0 missing
ATSC4enumeric15 unique values
0 missing
ATSC4inumeric15 unique values
0 missing
ATSC4mnumeric15 unique values
0 missing
ATSC4pnumeric15 unique values
0 missing
ATSC4snumeric15 unique values
0 missing
ATSC4vnumeric15 unique values
0 missing
ATSC5enumeric15 unique values
0 missing
ATSC5inumeric15 unique values
0 missing
ATSC5mnumeric15 unique values
0 missing
ATSC5pnumeric15 unique values
0 missing
ATSC5snumeric15 unique values
0 missing
ATSC5vnumeric15 unique values
0 missing
ATSC6enumeric15 unique values
0 missing
ATSC6inumeric15 unique values
0 missing
ATSC6mnumeric15 unique values
0 missing
ATSC6pnumeric15 unique values
0 missing
ATSC6snumeric15 unique values
0 missing
ATSC6vnumeric15 unique values
0 missing
ATSC7enumeric15 unique values
0 missing
ATSC7inumeric15 unique values
0 missing
ATSC7mnumeric15 unique values
0 missing
ATSC7pnumeric15 unique values
0 missing
ATSC7snumeric15 unique values
0 missing
ATSC7vnumeric15 unique values
0 missing
ATSC8enumeric15 unique values
0 missing
ATSC8inumeric15 unique values
0 missing
ATSC8mnumeric15 unique values
0 missing
ATSC8pnumeric15 unique values
0 missing
ATSC8snumeric15 unique values
0 missing
ATSC8vnumeric15 unique values
0 missing
BACnumeric10 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric13 unique values
0 missing
BIC1numeric14 unique values
0 missing
BIC2numeric14 unique values
0 missing
BIC3numeric11 unique values
0 missing
BIC4numeric12 unique values
0 missing
BIC5numeric12 unique values
0 missing
BIDnumeric11 unique values
0 missing
BLInumeric14 unique values
0 missing
BLTA96numeric13 unique values
0 missing
BLTD48numeric13 unique values
0 missing
BLTF96numeric13 unique values
0 missing
C.numeric13 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric3 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric4 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric3 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric3 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric4 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 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_ANnumeric4 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric6 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric6 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_NNnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric6 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_ANnumeric3 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_LLnumeric7 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric7 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_APnumeric3 unique values
0 missing
CATS2D_04_DAnumeric8 unique values
0 missing
CATS2D_04_DDnumeric4 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
CATS2D_05_AAnumeric5 unique values
0 missing
CATS2D_05_ALnumeric8 unique values
0 missing
CATS2D_05_ANnumeric3 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
15
Number of instances (rows) of the dataset.
NumberOfFeatures
246
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
245
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.88
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
1.91
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
11.59
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.16
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.26
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.61
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.5
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
16.4
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.94
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.73
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.
MeanStdDevOfNumericAtts
5.35
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.98
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.31
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.51
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
15
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.04
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
244.49
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
3.54
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
99.59
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.62
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.77
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.
MaxSkewnessOfNumericAtts
3.87
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
1.53
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
151.9
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.88
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2732
0 runs - estimation_procedure: 50 times Clustering
Define a new task