Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895

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: CHEMBL1932895 (TID: 104399), and it has 48 rows and 235 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.

237 features

pXC50 (target)numeric37 unique values
0 missing
molecule_id (row identifier)nominal48 unique values
0 missing
ZM1Pernumeric48 unique values
0 missing
ZM1Vnumeric32 unique values
0 missing
ZM2MulPernumeric48 unique values
0 missing
ZM2Pernumeric48 unique values
0 missing
ZM2Vnumeric38 unique values
0 missing
ECCnumeric35 unique values
0 missing
MSDnumeric40 unique values
0 missing
Eig11_AEA.dm.numeric31 unique values
0 missing
Eig04_EA.bo.numeric39 unique values
0 missing
SM14_AEA.ri.numeric39 unique values
0 missing
Eig06_AEA.bo.numeric39 unique values
0 missing
GMTIVnumeric48 unique values
0 missing
Eta_FLnumeric45 unique values
0 missing
ON1numeric30 unique values
0 missing
SpMAD_AEA.dm.numeric34 unique values
0 missing
AACnumeric39 unique values
0 missing
AECCnumeric37 unique values
0 missing
ALOGPnumeric40 unique values
0 missing
ALOGP2numeric41 unique values
0 missing
AMRnumeric42 unique values
0 missing
AMWnumeric41 unique values
0 missing
ARRnumeric20 unique values
0 missing
ATS1enumeric42 unique values
0 missing
ATS1inumeric40 unique values
0 missing
ATS1mnumeric39 unique values
0 missing
ATS1pnumeric41 unique values
0 missing
ATS1snumeric42 unique values
0 missing
ATS1vnumeric40 unique values
0 missing
ATS2enumeric41 unique values
0 missing
ATS2inumeric41 unique values
0 missing
ATS2mnumeric40 unique values
0 missing
ATS2pnumeric42 unique values
0 missing
ATS2snumeric45 unique values
0 missing
ATS2vnumeric41 unique values
0 missing
ATS3enumeric42 unique values
0 missing
ATS3inumeric42 unique values
0 missing
ATS3mnumeric42 unique values
0 missing
ATS3pnumeric44 unique values
0 missing
ATS3snumeric46 unique values
0 missing
ATS3vnumeric44 unique values
0 missing
ATS4enumeric45 unique values
0 missing
ATS4inumeric44 unique values
0 missing
ATS4mnumeric47 unique values
0 missing
ATS4pnumeric46 unique values
0 missing
ATS4snumeric45 unique values
0 missing
ATS4vnumeric47 unique values
0 missing
ATS5enumeric46 unique values
0 missing
ATS5inumeric44 unique values
0 missing
ATS5mnumeric47 unique values
0 missing
ATS5pnumeric42 unique values
0 missing
ATS5snumeric47 unique values
0 missing
ATS5vnumeric43 unique values
0 missing
ATS6enumeric47 unique values
0 missing
ATS6inumeric47 unique values
0 missing
ATS6mnumeric46 unique values
0 missing
ATS6pnumeric47 unique values
0 missing
ATS6snumeric44 unique values
0 missing
ATS6vnumeric47 unique values
0 missing
ATS7enumeric46 unique values
0 missing
ATS7inumeric42 unique values
0 missing
ATS7mnumeric46 unique values
0 missing
ATS7pnumeric46 unique values
0 missing
ATS7snumeric48 unique values
0 missing
ATS7vnumeric47 unique values
0 missing
ATS8enumeric48 unique values
0 missing
ATS8inumeric44 unique values
0 missing
ATS8mnumeric48 unique values
0 missing
ATS8pnumeric47 unique values
0 missing
ATS8snumeric48 unique values
0 missing
ATS8vnumeric48 unique values
0 missing
ATSC1enumeric32 unique values
0 missing
ATSC1inumeric39 unique values
0 missing
ATSC1mnumeric42 unique values
0 missing
ATSC1pnumeric42 unique values
0 missing
ATSC1snumeric45 unique values
0 missing
ATSC1vnumeric42 unique values
0 missing
ATSC2enumeric37 unique values
0 missing
ATSC2inumeric40 unique values
0 missing
ATSC2mnumeric42 unique values
0 missing
ATSC2pnumeric42 unique values
0 missing
ATSC2snumeric47 unique values
0 missing
ATSC2vnumeric41 unique values
0 missing
ATSC3enumeric42 unique values
0 missing
ATSC3inumeric39 unique values
0 missing
ATSC3mnumeric45 unique values
0 missing
ATSC3pnumeric45 unique values
0 missing
ATSC3snumeric48 unique values
0 missing
ATSC3vnumeric45 unique values
0 missing
ATSC4enumeric46 unique values
0 missing
ATSC4inumeric45 unique values
0 missing
ATSC4mnumeric48 unique values
0 missing
ATSC4pnumeric46 unique values
0 missing
ATSC4snumeric48 unique values
0 missing
ATSC4vnumeric48 unique values
0 missing
ATSC5enumeric47 unique values
0 missing
ATSC5inumeric47 unique values
0 missing
ATSC5mnumeric48 unique values
0 missing
ATSC5pnumeric48 unique values
0 missing
ATSC5snumeric48 unique values
0 missing
ATSC5vnumeric48 unique values
0 missing
ATSC6enumeric45 unique values
0 missing
ATSC6inumeric44 unique values
0 missing
ATSC6mnumeric48 unique values
0 missing
ATSC6pnumeric47 unique values
0 missing
ATSC6snumeric48 unique values
0 missing
ATSC6vnumeric48 unique values
0 missing
ATSC7enumeric44 unique values
0 missing
ATSC7inumeric46 unique values
0 missing
ATSC7mnumeric48 unique values
0 missing
ATSC7pnumeric48 unique values
0 missing
ATSC7snumeric48 unique values
0 missing
ATSC7vnumeric48 unique values
0 missing
ATSC8enumeric44 unique values
0 missing
ATSC8inumeric47 unique values
0 missing
ATSC8mnumeric48 unique values
0 missing
ATSC8pnumeric46 unique values
0 missing
ATSC8snumeric48 unique values
0 missing
ATSC8vnumeric48 unique values
0 missing
BACnumeric12 unique values
0 missing
BBInumeric18 unique values
0 missing
BIC0numeric35 unique values
0 missing
BIC1numeric39 unique values
0 missing
BIC2numeric36 unique values
0 missing
BIC3numeric35 unique values
0 missing
BIC4numeric25 unique values
0 missing
BIC5numeric26 unique values
0 missing
BIDnumeric22 unique values
0 missing
BLInumeric38 unique values
0 missing
BLTA96numeric41 unique values
0 missing
BLTD48numeric40 unique values
0 missing
BLTF96numeric39 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric25 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.007numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric6 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric3 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.035numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.044numeric2 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_AAnumeric3 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric15 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric17 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric9 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_LLnumeric17 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_DAnumeric7 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
CATS2D_04_LLnumeric11 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric9 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DLnumeric6 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric9 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_LLnumeric10 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
CATS2D_08_ALnumeric8 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_LLnumeric13 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric7 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric12 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric39 unique values
0 missing
Chi0_AEA.bo.numeric36 unique values
0 missing
Chi0_AEA.dm.numeric36 unique values
0 missing
Chi0_AEA.ed.numeric36 unique values
0 missing
Chi0_AEA.ri.numeric36 unique values
0 missing
Chi0_EAnumeric36 unique values
0 missing
Chi0_EA.bo.numeric38 unique values
0 missing
Chi0_EA.dm.numeric31 unique values
0 missing
Chi0_EA.ed.numeric40 unique values
0 missing
Chi0_EA.ri.numeric44 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
48
Number of instances (rows) of the dataset.
NumberOfFeatures
237
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
236
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
4.94
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.51
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
1.59
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.33
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
29.72
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
0.76
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.79
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
48
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.6
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
16861.17
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
3.91
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
99.58
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.18
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.74
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.42
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.93
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
1.94
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
6015.09
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.3
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.5
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
0.34
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
7.66
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
90.17
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.15
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.72
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.15
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-CHEMBL1932895
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1932895
0 runs - estimation_procedure: 50 times Clustering
Define a new task