Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937

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: CHEMBL2937 (TID: 17147), and it has 18 rows and 233 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.

235 features

pXC50 (target)numeric15 unique values
0 missing
molecule_id (row identifier)nominal18 unique values
0 missing
Eig05_EA.dm.numeric8 unique values
0 missing
GATS5snumeric17 unique values
0 missing
ATSC5snumeric18 unique values
0 missing
ATSC8enumeric18 unique values
0 missing
MATS3pnumeric16 unique values
0 missing
ATSC6snumeric18 unique values
0 missing
nCsp2numeric7 unique values
0 missing
ATSC3snumeric18 unique values
0 missing
MATS3vnumeric17 unique values
0 missing
PW2numeric13 unique values
0 missing
ATSC6enumeric18 unique values
0 missing
PCRnumeric16 unique values
0 missing
SsssNnumeric17 unique values
0 missing
ATSC5enumeric18 unique values
0 missing
SpMAD_EA.ed.numeric13 unique values
0 missing
GATS6pnumeric18 unique values
0 missing
GATS7mnumeric17 unique values
0 missing
P_VSA_e_2numeric18 unique values
0 missing
P_VSA_p_3numeric18 unique values
0 missing
P_VSA_v_3numeric18 unique values
0 missing
AACnumeric16 unique values
0 missing
AECCnumeric13 unique values
0 missing
ALOGPnumeric18 unique values
0 missing
ALOGP2numeric18 unique values
0 missing
AMRnumeric18 unique values
0 missing
AMWnumeric17 unique values
0 missing
ARRnumeric10 unique values
0 missing
ATS1enumeric18 unique values
0 missing
ATS1inumeric18 unique values
0 missing
ATS1mnumeric18 unique values
0 missing
ATS1pnumeric18 unique values
0 missing
ATS1snumeric18 unique values
0 missing
ATS1vnumeric18 unique values
0 missing
ATS2enumeric15 unique values
0 missing
ATS2inumeric18 unique values
0 missing
ATS2mnumeric18 unique values
0 missing
ATS2pnumeric16 unique values
0 missing
ATS2snumeric16 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
ATS3vnumeric17 unique values
0 missing
ATS4enumeric18 unique values
0 missing
ATS4inumeric18 unique values
0 missing
ATS4mnumeric17 unique values
0 missing
ATS4pnumeric18 unique values
0 missing
ATS4snumeric18 unique values
0 missing
ATS4vnumeric17 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
ATS6enumeric17 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
ATS7inumeric17 unique values
0 missing
ATS7mnumeric18 unique values
0 missing
ATS7pnumeric18 unique values
0 missing
ATS7snumeric17 unique values
0 missing
ATS7vnumeric18 unique values
0 missing
ATS8enumeric18 unique values
0 missing
ATS8inumeric18 unique values
0 missing
ATS8mnumeric18 unique values
0 missing
ATS8pnumeric18 unique values
0 missing
ATS8snumeric18 unique values
0 missing
ATS8vnumeric18 unique values
0 missing
ATSC1enumeric16 unique values
0 missing
ATSC1inumeric17 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
ATSC3vnumeric18 unique values
0 missing
ATSC4enumeric18 unique values
0 missing
ATSC4inumeric18 unique values
0 missing
ATSC4mnumeric18 unique values
0 missing
ATSC4pnumeric17 unique values
0 missing
ATSC4snumeric18 unique values
0 missing
ATSC4vnumeric18 unique values
0 missing
ATSC5inumeric18 unique values
0 missing
ATSC5mnumeric18 unique values
0 missing
ATSC5pnumeric18 unique values
0 missing
ATSC5vnumeric18 unique values
0 missing
ATSC6inumeric18 unique values
0 missing
ATSC6mnumeric18 unique values
0 missing
ATSC6pnumeric18 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
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
BACnumeric9 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric15 unique values
0 missing
BIC1numeric17 unique values
0 missing
BIC2numeric16 unique values
0 missing
BIC3numeric13 unique values
0 missing
BIC4numeric12 unique values
0 missing
BIC5numeric12 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric15 unique values
0 missing
BLTA96numeric16 unique values
0 missing
BLTD48numeric15 unique values
0 missing
BLTF96numeric15 unique values
0 missing
C.numeric13 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric6 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.020numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric5 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric3 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
CATS2D_01_DDnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric7 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric6 unique values
0 missing
CATS2D_03_LLnumeric8 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric6 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric6 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_LLnumeric7 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric3 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_06_LLnumeric8 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric6 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_LLnumeric5 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric6 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CENTnumeric13 unique values
0 missing
Chi0_AEA.bo.numeric13 unique values
0 missing
Chi0_AEA.dm.numeric13 unique values
0 missing
Chi0_AEA.ed.numeric13 unique values
0 missing
Chi0_AEA.ri.numeric13 unique values
0 missing
Chi0_EAnumeric13 unique values
0 missing
Chi0_EA.bo.numeric16 unique values
0 missing
Chi0_EA.dm.numeric15 unique values
0 missing
Chi0_EA.ed.numeric13 unique values
0 missing
Chi0_EA.ri.numeric15 unique values
0 missing
Chi1_AEA.bo.numeric13 unique values
0 missing
Chi1_AEA.dm.numeric13 unique values
0 missing
Chi1_AEA.ed.numeric13 unique values
0 missing
Chi1_AEA.ri.numeric13 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
18
Number of instances (rows) of the dataset.
NumberOfFeatures
235
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
234
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
13.06
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.32
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
0.18
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.16
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.97
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
-0.67
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.99
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.48
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
18
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.83
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
2490.06
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
3.82
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
99.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.95
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.71
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.24
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.93
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
771.06
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.32
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.34
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
0.67
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
3.48
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
23.47
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.06
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.27
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.21
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-CHEMBL2937
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2937
0 runs - estimation_procedure: 50 times Clustering
Define a new task