Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158

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: CHEMBL2189158 (TID: 105488), and it has 15 rows and 222 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.

224 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal15 unique values
0 missing
Eta_betaS_Anumeric12 unique values
0 missing
Eta_F_Anumeric15 unique values
0 missing
GATS3enumeric15 unique values
0 missing
GATS7vnumeric15 unique values
0 missing
MATS7vnumeric15 unique values
0 missing
P_VSA_i_2numeric14 unique values
0 missing
ATS1mnumeric15 unique values
0 missing
ATS3mnumeric15 unique values
0 missing
ATS6mnumeric14 unique values
0 missing
GATS2pnumeric14 unique values
0 missing
ZM2Madnumeric15 unique values
0 missing
TPSA.Tot.numeric13 unique values
0 missing
X1vnumeric15 unique values
0 missing
ATS1snumeric15 unique values
0 missing
CATS2D_05_ALnumeric6 unique values
0 missing
Eta_Fnumeric15 unique values
0 missing
Eta_FLnumeric15 unique values
0 missing
GATS6inumeric14 unique values
0 missing
GATS7pnumeric15 unique values
0 missing
MATS7pnumeric15 unique values
0 missing
P_VSA_MR_6numeric11 unique values
0 missing
RBFnumeric11 unique values
0 missing
X0Avnumeric14 unique values
0 missing
ZM2Kupnumeric15 unique values
0 missing
P_VSA_e_2numeric15 unique values
0 missing
SsCH3numeric14 unique values
0 missing
X3Avnumeric12 unique values
0 missing
X4Avnumeric11 unique values
0 missing
X5Avnumeric9 unique values
0 missing
AACnumeric15 unique values
0 missing
AECCnumeric9 unique values
0 missing
ALOGPnumeric15 unique values
0 missing
ALOGP2numeric15 unique values
0 missing
AMRnumeric15 unique values
0 missing
AMWnumeric15 unique values
0 missing
ARRnumeric10 unique values
0 missing
ATS1enumeric14 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1pnumeric15 unique values
0 missing
ATS1vnumeric15 unique values
0 missing
ATS2enumeric15 unique values
0 missing
ATS2inumeric15 unique values
0 missing
ATS2mnumeric14 unique values
0 missing
ATS2pnumeric15 unique values
0 missing
ATS2snumeric14 unique values
0 missing
ATS2vnumeric15 unique values
0 missing
ATS3enumeric15 unique values
0 missing
ATS3inumeric15 unique values
0 missing
ATS3pnumeric15 unique values
0 missing
ATS3snumeric14 unique values
0 missing
ATS3vnumeric15 unique values
0 missing
ATS4enumeric15 unique values
0 missing
ATS4inumeric15 unique values
0 missing
ATS4mnumeric14 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
ATS5pnumeric15 unique values
0 missing
ATS5snumeric15 unique values
0 missing
ATS5vnumeric15 unique values
0 missing
ATS6enumeric15 unique values
0 missing
ATS6inumeric15 unique values
0 missing
ATS6pnumeric15 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
ATS7snumeric15 unique values
0 missing
ATS7vnumeric15 unique values
0 missing
ATS8enumeric15 unique values
0 missing
ATS8inumeric14 unique values
0 missing
ATS8mnumeric15 unique values
0 missing
ATS8pnumeric15 unique values
0 missing
ATS8snumeric14 unique values
0 missing
ATS8vnumeric15 unique values
0 missing
ATSC1enumeric13 unique values
0 missing
ATSC1inumeric15 unique values
0 missing
ATSC1mnumeric15 unique values
0 missing
ATSC1pnumeric15 unique values
0 missing
ATSC1snumeric15 unique values
0 missing
ATSC1vnumeric15 unique values
0 missing
ATSC2enumeric15 unique values
0 missing
ATSC2inumeric15 unique values
0 missing
ATSC2mnumeric15 unique values
0 missing
ATSC2pnumeric15 unique values
0 missing
ATSC2snumeric15 unique values
0 missing
ATSC2vnumeric15 unique values
0 missing
ATSC3enumeric14 unique values
0 missing
ATSC3inumeric15 unique values
0 missing
ATSC3mnumeric15 unique values
0 missing
ATSC3pnumeric15 unique values
0 missing
ATSC3snumeric15 unique values
0 missing
ATSC3vnumeric15 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
ATSC6inumeric14 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
ATSC7mnumeric14 unique values
0 missing
ATSC7pnumeric15 unique values
0 missing
ATSC7snumeric15 unique values
0 missing
ATSC7vnumeric15 unique values
0 missing
ATSC8enumeric14 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
BACnumeric6 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric12 unique values
0 missing
BIC1numeric12 unique values
0 missing
BIC2numeric14 unique values
0 missing
BIC3numeric11 unique values
0 missing
BIC4numeric11 unique values
0 missing
BIC5numeric11 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric15 unique values
0 missing
BLTA96numeric12 unique values
0 missing
BLTD48numeric12 unique values
0 missing
BLTF96numeric12 unique values
0 missing
C.numeric13 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric2 unique values
0 missing
C.027numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
C.044numeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric6 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_LLnumeric5 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric6 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_LLnumeric4 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric4 unique values
0 missing
CATS2D_04_DLnumeric2 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric2 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric2 unique values
0 missing
CATS2D_06_LLnumeric4 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric4 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric2 unique values
0 missing
CATS2D_07_LLnumeric4 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric3 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric4 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric4 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CENTnumeric9 unique values
0 missing
Chi0_AEA.bo.numeric9 unique values
0 missing
Chi0_AEA.dm.numeric9 unique values
0 missing
Chi0_AEA.ed.numeric9 unique values
0 missing
Chi0_AEA.ri.numeric9 unique values
0 missing
Chi0_EAnumeric9 unique values
0 missing
Chi0_EA.bo.numeric11 unique values
0 missing
Chi0_EA.dm.numeric15 unique values
0 missing
Chi0_EA.ed.numeric9 unique values
0 missing
Chi0_EA.ri.numeric15 unique values
0 missing
Chi1_AEA.bo.numeric9 unique values
0 missing
Chi1_AEA.dm.numeric9 unique values
0 missing
Chi1_AEA.ed.numeric9 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
15
Number of instances (rows) of the dataset.
NumberOfFeatures
224
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
223
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
14.93
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.31
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
0.75
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.08
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.74
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
0.39
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.31
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.49
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
15
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3
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
576.07
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
1.42
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
99.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.36
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.81
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.45
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
1.27
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
171.06
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.93
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.16
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
0.6
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
1.33
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
11.61
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.07
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.45
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
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-CHEMBL2189158
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2189158
0 runs - estimation_procedure: 50 times Clustering
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