Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2498 (TID: 10550), and it has 28 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)numeric27 unique values
0 missing
molecule_id (row identifier)nominal28 unique values
0 missing
BIC2numeric22 unique values
0 missing
AACnumeric20 unique values
0 missing
AECCnumeric21 unique values
0 missing
ALOGPnumeric27 unique values
0 missing
ALOGP2numeric27 unique values
0 missing
AMRnumeric27 unique values
0 missing
AMWnumeric24 unique values
0 missing
ARRnumeric13 unique values
0 missing
ATS1enumeric25 unique values
0 missing
ATS1inumeric27 unique values
0 missing
ATS1mnumeric26 unique values
0 missing
ATS1pnumeric27 unique values
0 missing
ATS1snumeric27 unique values
0 missing
ATS1vnumeric27 unique values
0 missing
ATS2enumeric25 unique values
0 missing
ATS2inumeric27 unique values
0 missing
ATS2mnumeric26 unique values
0 missing
ATS2pnumeric25 unique values
0 missing
ATS2snumeric27 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
ATS3enumeric24 unique values
0 missing
ATS3inumeric25 unique values
0 missing
ATS3mnumeric26 unique values
0 missing
ATS3pnumeric26 unique values
0 missing
ATS3snumeric26 unique values
0 missing
ATS3vnumeric26 unique values
0 missing
ATS4enumeric27 unique values
0 missing
ATS4inumeric27 unique values
0 missing
ATS4mnumeric26 unique values
0 missing
ATS4pnumeric28 unique values
0 missing
ATS4snumeric28 unique values
0 missing
ATS4vnumeric27 unique values
0 missing
ATS5enumeric28 unique values
0 missing
ATS5inumeric28 unique values
0 missing
ATS5mnumeric27 unique values
0 missing
ATS5pnumeric28 unique values
0 missing
ATS5snumeric27 unique values
0 missing
ATS5vnumeric28 unique values
0 missing
ATS6enumeric28 unique values
0 missing
ATS6inumeric28 unique values
0 missing
ATS6mnumeric26 unique values
0 missing
ATS6pnumeric28 unique values
0 missing
ATS6snumeric27 unique values
0 missing
ATS6vnumeric27 unique values
0 missing
ATS7enumeric28 unique values
0 missing
ATS7inumeric27 unique values
0 missing
ATS7mnumeric28 unique values
0 missing
ATS7pnumeric27 unique values
0 missing
ATS7snumeric28 unique values
0 missing
ATS7vnumeric27 unique values
0 missing
ATS8enumeric27 unique values
0 missing
ATS8inumeric27 unique values
0 missing
ATS8mnumeric25 unique values
0 missing
ATS8pnumeric28 unique values
0 missing
ATS8snumeric27 unique values
0 missing
ATS8vnumeric27 unique values
0 missing
ATSC1enumeric25 unique values
0 missing
ATSC1inumeric27 unique values
0 missing
ATSC1mnumeric27 unique values
0 missing
ATSC1pnumeric27 unique values
0 missing
ATSC1snumeric27 unique values
0 missing
ATSC1vnumeric27 unique values
0 missing
ATSC2enumeric25 unique values
0 missing
ATSC2inumeric27 unique values
0 missing
ATSC2mnumeric27 unique values
0 missing
ATSC2pnumeric26 unique values
0 missing
ATSC2snumeric28 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
ATSC3enumeric26 unique values
0 missing
ATSC3inumeric24 unique values
0 missing
ATSC3mnumeric27 unique values
0 missing
ATSC3pnumeric27 unique values
0 missing
ATSC3snumeric28 unique values
0 missing
ATSC3vnumeric27 unique values
0 missing
ATSC4enumeric28 unique values
0 missing
ATSC4inumeric28 unique values
0 missing
ATSC4mnumeric28 unique values
0 missing
ATSC4pnumeric28 unique values
0 missing
ATSC4snumeric28 unique values
0 missing
ATSC4vnumeric28 unique values
0 missing
ATSC5enumeric27 unique values
0 missing
ATSC5inumeric28 unique values
0 missing
ATSC5mnumeric28 unique values
0 missing
ATSC5pnumeric28 unique values
0 missing
ATSC5snumeric28 unique values
0 missing
ATSC5vnumeric28 unique values
0 missing
ATSC6enumeric27 unique values
0 missing
ATSC6inumeric27 unique values
0 missing
ATSC6mnumeric28 unique values
0 missing
ATSC6pnumeric28 unique values
0 missing
ATSC6snumeric28 unique values
0 missing
ATSC6vnumeric28 unique values
0 missing
ATSC7enumeric28 unique values
0 missing
ATSC7inumeric27 unique values
0 missing
ATSC7mnumeric28 unique values
0 missing
ATSC7pnumeric28 unique values
0 missing
ATSC7snumeric28 unique values
0 missing
ATSC7vnumeric28 unique values
0 missing
ATSC8enumeric28 unique values
0 missing
ATSC8inumeric27 unique values
0 missing
ATSC8mnumeric27 unique values
0 missing
ATSC8pnumeric28 unique values
0 missing
ATSC8snumeric28 unique values
0 missing
ATSC8vnumeric28 unique values
0 missing
BACnumeric14 unique values
0 missing
BBInumeric11 unique values
0 missing
BIC0numeric21 unique values
0 missing
BIC1numeric22 unique values
0 missing
BIC3numeric20 unique values
0 missing
BIC4numeric18 unique values
0 missing
BIC5numeric18 unique values
0 missing
BIDnumeric12 unique values
0 missing
BLInumeric24 unique values
0 missing
BLTA96numeric23 unique values
0 missing
BLTD48numeric23 unique values
0 missing
BLTF96numeric23 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric16 unique values
0 missing
C.001numeric4 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.020numeric2 unique values
0 missing
C.024numeric4 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.033numeric4 unique values
0 missing
C.034numeric2 unique values
0 missing
C.037numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.043numeric2 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_AAnumeric4 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric5 unique values
0 missing
CATS2D_02_AAnumeric6 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric6 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric11 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_LLnumeric5 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric11 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric5 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric5 unique values
0 missing
CATS2D_05_ALnumeric9 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_06_AAnumeric10 unique values
0 missing
CATS2D_06_ALnumeric6 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DLnumeric2 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CATS2D_07_AAnumeric7 unique values
0 missing
CATS2D_07_ALnumeric6 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_07_LLnumeric5 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric8 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric2 unique values
0 missing
CATS2D_08_LLnumeric4 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
CATS2D_09_LLnumeric6 unique values
0 missing
CENTnumeric22 unique values
0 missing
Chi0_AEA.bo.numeric20 unique values
0 missing
Chi0_AEA.dm.numeric20 unique values
0 missing
Chi0_AEA.ed.numeric20 unique values
0 missing
Chi0_AEA.ri.numeric20 unique values
0 missing
Chi0_EAnumeric20 unique values
0 missing
Chi0_EA.bo.numeric20 unique values
0 missing
Chi0_EA.dm.numeric26 unique values
0 missing
Chi0_EA.ed.numeric21 unique values
0 missing
Chi0_EA.ri.numeric27 unique values
0 missing
Chi1_AEA.bo.numeric21 unique values
0 missing
Chi1_AEA.dm.numeric21 unique values
0 missing
Chi1_AEA.ed.numeric21 unique values
0 missing
Chi1_AEA.ri.numeric21 unique values
0 missing
Chi1_EAnumeric21 unique values
0 missing
Chi1_EA.bo.numeric22 unique values
0 missing
Chi1_EA.dm.numeric27 unique values
0 missing
Chi1_EA.ed.numeric22 unique values
0 missing
Chi1_EA.ri.numeric28 unique values
0 missing
CIC0numeric20 unique values
0 missing
CIC1numeric23 unique values
0 missing
CIC2numeric25 unique values
0 missing
CIC3numeric21 unique values
0 missing
CIC4numeric19 unique values
0 missing
CIC5numeric19 unique values
0 missing
CIDnumeric21 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric21 unique values
0 missing
DBInumeric17 unique values
0 missing
D.Dtr05numeric22 unique values
0 missing
D.Dtr06numeric22 unique values
0 missing
D.Dtr09numeric22 unique values
0 missing
D.Dtr10numeric2 unique values
0 missing
DECCnumeric20 unique values
0 missing
DELSnumeric28 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric3 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric5 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_06numeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
28
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.
PercentageOfNumericFeatures
99.58
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.89
Third quartile of means 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.
PercentageOfSymbolicFeatures
0.42
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.29
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.25
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
5.29
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
0.08
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.17
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
202.23
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.66
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
4.02
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.58
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
16.59
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.16
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.4
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
1.12
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
8.5
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.74
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.
MeanSkewnessOfNumericAtts
0.55
Mean skewness among 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.
MeanStdDevOfNumericAtts
3.65
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.2
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.36
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.73
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
28
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
3.34
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
1087.25
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2498
0 runs - estimation_procedure: 50 times Clustering
Define a new task