Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788

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: CHEMBL4788 (TID: 11421), and it has 42 rows and 236 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.

238 features

pXC50 (target)numeric38 unique values
0 missing
molecule_id (row identifier)nominal42 unique values
0 missing
SpMin3_Bh.m.numeric31 unique values
0 missing
IDDEnumeric25 unique values
0 missing
SpMin1_Bh.e.numeric24 unique values
0 missing
BIC0numeric26 unique values
0 missing
SpMin4_Bh.e.numeric37 unique values
0 missing
IC4numeric37 unique values
0 missing
IC5numeric37 unique values
0 missing
SIC0numeric26 unique values
0 missing
AACnumeric31 unique values
0 missing
AECCnumeric30 unique values
0 missing
ALOGPnumeric36 unique values
0 missing
ALOGP2numeric36 unique values
0 missing
AMRnumeric36 unique values
0 missing
AMWnumeric33 unique values
0 missing
ARRnumeric14 unique values
0 missing
ATS1enumeric33 unique values
0 missing
ATS1inumeric32 unique values
0 missing
ATS1mnumeric32 unique values
0 missing
ATS1pnumeric32 unique values
0 missing
ATS1snumeric39 unique values
0 missing
ATS1vnumeric33 unique values
0 missing
ATS2enumeric34 unique values
0 missing
ATS2inumeric35 unique values
0 missing
ATS2mnumeric35 unique values
0 missing
ATS2pnumeric36 unique values
0 missing
ATS2snumeric41 unique values
0 missing
ATS2vnumeric35 unique values
0 missing
ATS3enumeric38 unique values
0 missing
ATS3inumeric38 unique values
0 missing
ATS3mnumeric41 unique values
0 missing
ATS3pnumeric41 unique values
0 missing
ATS3snumeric40 unique values
0 missing
ATS3vnumeric41 unique values
0 missing
ATS4enumeric42 unique values
0 missing
ATS4inumeric40 unique values
0 missing
ATS4mnumeric40 unique values
0 missing
ATS4pnumeric41 unique values
0 missing
ATS4snumeric41 unique values
0 missing
ATS4vnumeric42 unique values
0 missing
ATS5enumeric40 unique values
0 missing
ATS5inumeric40 unique values
0 missing
ATS5mnumeric41 unique values
0 missing
ATS5pnumeric42 unique values
0 missing
ATS5snumeric39 unique values
0 missing
ATS5vnumeric42 unique values
0 missing
ATS6enumeric42 unique values
0 missing
ATS6inumeric40 unique values
0 missing
ATS6mnumeric41 unique values
0 missing
ATS6pnumeric40 unique values
0 missing
ATS6snumeric39 unique values
0 missing
ATS6vnumeric40 unique values
0 missing
ATS7enumeric41 unique values
0 missing
ATS7inumeric42 unique values
0 missing
ATS7mnumeric40 unique values
0 missing
ATS7pnumeric42 unique values
0 missing
ATS7snumeric42 unique values
0 missing
ATS7vnumeric42 unique values
0 missing
ATS8enumeric41 unique values
0 missing
ATS8inumeric41 unique values
0 missing
ATS8mnumeric40 unique values
0 missing
ATS8pnumeric41 unique values
0 missing
ATS8snumeric41 unique values
0 missing
ATS8vnumeric41 unique values
0 missing
ATSC1enumeric32 unique values
0 missing
ATSC1inumeric32 unique values
0 missing
ATSC1mnumeric34 unique values
0 missing
ATSC1pnumeric33 unique values
0 missing
ATSC1snumeric42 unique values
0 missing
ATSC1vnumeric34 unique values
0 missing
ATSC2enumeric36 unique values
0 missing
ATSC2inumeric35 unique values
0 missing
ATSC2mnumeric36 unique values
0 missing
ATSC2pnumeric36 unique values
0 missing
ATSC2snumeric42 unique values
0 missing
ATSC2vnumeric36 unique values
0 missing
ATSC3enumeric37 unique values
0 missing
ATSC3inumeric35 unique values
0 missing
ATSC3mnumeric42 unique values
0 missing
ATSC3pnumeric39 unique values
0 missing
ATSC3snumeric42 unique values
0 missing
ATSC3vnumeric42 unique values
0 missing
ATSC4enumeric41 unique values
0 missing
ATSC4inumeric38 unique values
0 missing
ATSC4mnumeric42 unique values
0 missing
ATSC4pnumeric42 unique values
0 missing
ATSC4snumeric42 unique values
0 missing
ATSC4vnumeric42 unique values
0 missing
ATSC5enumeric39 unique values
0 missing
ATSC5inumeric40 unique values
0 missing
ATSC5mnumeric42 unique values
0 missing
ATSC5pnumeric42 unique values
0 missing
ATSC5snumeric42 unique values
0 missing
ATSC5vnumeric42 unique values
0 missing
ATSC6enumeric40 unique values
0 missing
ATSC6inumeric40 unique values
0 missing
ATSC6mnumeric42 unique values
0 missing
ATSC6pnumeric42 unique values
0 missing
ATSC6snumeric42 unique values
0 missing
ATSC6vnumeric42 unique values
0 missing
ATSC7enumeric40 unique values
0 missing
ATSC7inumeric41 unique values
0 missing
ATSC7mnumeric41 unique values
0 missing
ATSC7pnumeric42 unique values
0 missing
ATSC7snumeric42 unique values
0 missing
ATSC7vnumeric41 unique values
0 missing
ATSC8enumeric41 unique values
0 missing
ATSC8inumeric39 unique values
0 missing
ATSC8mnumeric42 unique values
0 missing
ATSC8pnumeric42 unique values
0 missing
ATSC8snumeric42 unique values
0 missing
ATSC8vnumeric42 unique values
0 missing
BACnumeric18 unique values
0 missing
BBInumeric14 unique values
0 missing
BIC1numeric28 unique values
0 missing
BIC2numeric31 unique values
0 missing
BIC3numeric31 unique values
0 missing
BIC4numeric30 unique values
0 missing
BIC5numeric30 unique values
0 missing
BIDnumeric17 unique values
0 missing
BLInumeric39 unique values
0 missing
BLTA96numeric27 unique values
0 missing
BLTD48numeric27 unique values
0 missing
BLTF96numeric27 unique values
0 missing
C.numeric18 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric3 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric5 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric7 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric7 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_LLnumeric7 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric5 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_DLnumeric5 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
CATS2D_06_NLnumeric3 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_DAnumeric4 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric5 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_DAnumeric4 unique values
0 missing
CATS2D_08_DDnumeric3 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_LLnumeric6 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_DAnumeric4 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_LLnumeric4 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CENTnumeric30 unique values
0 missing
Chi0_AEA.bo.numeric30 unique values
0 missing
Chi0_AEA.dm.numeric30 unique values
0 missing
Chi0_AEA.ed.numeric30 unique values
0 missing
Chi0_AEA.ri.numeric30 unique values
0 missing
Chi0_EAnumeric30 unique values
0 missing
Chi0_EA.bo.numeric37 unique values
0 missing
Chi0_EA.dm.numeric28 unique values
0 missing
Chi0_EA.ed.numeric31 unique values
0 missing
Chi0_EA.ri.numeric41 unique values
0 missing
Chi1_AEA.bo.numeric31 unique values
0 missing
Chi1_AEA.dm.numeric31 unique values
0 missing
Chi1_AEA.ed.numeric31 unique values
0 missing
Chi1_AEA.ri.numeric31 unique values
0 missing
Chi1_EAnumeric31 unique values
0 missing
Chi1_EA.bo.numeric37 unique values
0 missing
Chi1_EA.dm.numeric29 unique values
0 missing
Chi1_EA.ed.numeric31 unique values
0 missing
Chi1_EA.ri.numeric41 unique values
0 missing
CIC0numeric32 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
42
Number of instances (rows) of the dataset.
NumberOfFeatures
238
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
237
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
0.49
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
6.82
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
10.15
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.24
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.2
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.26
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
1.03
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
5.67
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.43
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.42
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
3.37
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
0.64
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.87
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
42
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.66
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
805.33
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
6.49
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
5.73
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.48
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
6.48
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
2.2
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
300.73
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.38
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.39
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-CHEMBL4788
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4788
0 runs - estimation_procedure: 50 times Clustering
Define a new task