Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372

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: CHEMBL3372 (TID: 10628), and it has 32 rows and 296 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.

298 features

pXC50 (target)numeric28 unique values
0 missing
molecule_id (row identifier)nominal32 unique values
0 missing
DLS_03numeric2 unique values
0 missing
PW4numeric19 unique values
0 missing
DLS_04numeric3 unique values
0 missing
AECCnumeric24 unique values
0 missing
DLS_05numeric2 unique values
0 missing
Eta_alpha_Anumeric17 unique values
0 missing
DLS_consnumeric7 unique values
0 missing
IDEnumeric27 unique values
0 missing
Dznumeric19 unique values
0 missing
MDDDnumeric27 unique values
0 missing
ECCnumeric23 unique values
0 missing
MSDnumeric26 unique values
0 missing
Eig01_AEA.bo.numeric20 unique values
0 missing
MATS1enumeric26 unique values
0 missing
Eig01_AEA.dm.numeric15 unique values
0 missing
GATS2pnumeric22 unique values
0 missing
Eig01_AEA.ed.numeric19 unique values
0 missing
GATS2vnumeric22 unique values
0 missing
Eig01_AEA.ri.numeric28 unique values
0 missing
RBFnumeric21 unique values
0 missing
Eig01_EAnumeric25 unique values
0 missing
SpMaxA_EA.bo.numeric19 unique values
0 missing
Eig01_EA.bo.numeric20 unique values
0 missing
GATS4enumeric30 unique values
0 missing
Eig01_EA.dm.numeric9 unique values
0 missing
SpMin1_Bh.e.numeric20 unique values
0 missing
Eig01_EA.ed.numeric27 unique values
0 missing
SpMin1_Bh.i.numeric18 unique values
0 missing
Eig01_EA.ri.numeric25 unique values
0 missing
AACnumeric25 unique values
0 missing
Eig02_AEA.bo.numeric26 unique values
0 missing
ALOGPnumeric28 unique values
0 missing
Eig02_AEA.dm.numeric25 unique values
0 missing
ALOGP2numeric28 unique values
0 missing
Eig02_AEA.ed.numeric19 unique values
0 missing
AMRnumeric28 unique values
0 missing
Eig02_AEA.ri.numeric27 unique values
0 missing
AMWnumeric27 unique values
0 missing
Eig02_EAnumeric23 unique values
0 missing
ARRnumeric17 unique values
0 missing
Eig02_EA.bo.numeric25 unique values
0 missing
ATS1enumeric27 unique values
0 missing
Eig02_EA.dm.numeric9 unique values
0 missing
ATS1inumeric27 unique values
0 missing
Eig02_EA.ed.numeric20 unique values
0 missing
ATS1mnumeric25 unique values
0 missing
Eig02_EA.ri.numeric29 unique values
0 missing
ATS1pnumeric26 unique values
0 missing
Eig03_AEA.bo.numeric28 unique values
0 missing
ATS1snumeric28 unique values
0 missing
Eig03_AEA.dm.numeric31 unique values
0 missing
ATS1vnumeric25 unique values
0 missing
Eig03_AEA.ed.numeric26 unique values
0 missing
ATS2enumeric27 unique values
0 missing
Eig03_AEA.ri.numeric32 unique values
0 missing
ATS2inumeric27 unique values
0 missing
Eig03_EAnumeric26 unique values
0 missing
ATS2mnumeric26 unique values
0 missing
Eig03_EA.bo.numeric27 unique values
0 missing
ATS2pnumeric27 unique values
0 missing
Eig03_EA.dm.numeric7 unique values
0 missing
ATS2snumeric31 unique values
0 missing
Eig03_EA.ed.numeric26 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
Eig03_EA.ri.numeric31 unique values
0 missing
ATS3enumeric26 unique values
0 missing
Eig04_AEA.bo.numeric26 unique values
0 missing
ATS3inumeric29 unique values
0 missing
Eig04_AEA.dm.numeric31 unique values
0 missing
ATS3mnumeric29 unique values
0 missing
Eig04_AEA.ed.numeric24 unique values
0 missing
ATS3pnumeric29 unique values
0 missing
Eig04_AEA.ri.numeric27 unique values
0 missing
ATS3snumeric30 unique values
0 missing
Eig04_EAnumeric25 unique values
0 missing
ATS3vnumeric28 unique values
0 missing
Eig04_EA.bo.numeric27 unique values
0 missing
ATS4enumeric28 unique values
0 missing
Eig04_EA.dm.numeric6 unique values
0 missing
ATS4inumeric31 unique values
0 missing
Eig04_EA.ed.numeric26 unique values
0 missing
ATS4mnumeric32 unique values
0 missing
ATS4pnumeric31 unique values
0 missing
ATS4snumeric32 unique values
0 missing
ATS4vnumeric29 unique values
0 missing
ATS5enumeric32 unique values
0 missing
ATS5inumeric32 unique values
0 missing
ATS5mnumeric31 unique values
0 missing
ATS5pnumeric30 unique values
0 missing
ATS5snumeric32 unique values
0 missing
ATS5vnumeric31 unique values
0 missing
ATS6enumeric32 unique values
0 missing
ATS6inumeric32 unique values
0 missing
ATS6mnumeric31 unique values
0 missing
ATS6pnumeric32 unique values
0 missing
ATS6snumeric29 unique values
0 missing
ATS6vnumeric30 unique values
0 missing
ATS7enumeric31 unique values
0 missing
ATS7inumeric32 unique values
0 missing
ATS7mnumeric32 unique values
0 missing
ATS7pnumeric32 unique values
0 missing
ATS7snumeric31 unique values
0 missing
ATS7vnumeric32 unique values
0 missing
ATS8enumeric31 unique values
0 missing
ATS8inumeric32 unique values
0 missing
ATS8mnumeric32 unique values
0 missing
ATS8pnumeric31 unique values
0 missing
ATS8snumeric32 unique values
0 missing
ATS8vnumeric31 unique values
0 missing
ATSC1enumeric24 unique values
0 missing
ATSC1inumeric27 unique values
0 missing
ATSC1mnumeric27 unique values
0 missing
ATSC1pnumeric27 unique values
0 missing
ATSC1snumeric29 unique values
0 missing
ATSC1vnumeric27 unique values
0 missing
ATSC2enumeric27 unique values
0 missing
ATSC2inumeric27 unique values
0 missing
ATSC2mnumeric27 unique values
0 missing
ATSC2pnumeric27 unique values
0 missing
ATSC2snumeric31 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
ATSC3enumeric27 unique values
0 missing
ATSC3inumeric30 unique values
0 missing
ATSC3mnumeric30 unique values
0 missing
ATSC3pnumeric30 unique values
0 missing
ATSC3snumeric32 unique values
0 missing
ATSC3vnumeric29 unique values
0 missing
ATSC4enumeric32 unique values
0 missing
ATSC4inumeric32 unique values
0 missing
ATSC4mnumeric32 unique values
0 missing
ATSC4pnumeric32 unique values
0 missing
ATSC4snumeric32 unique values
0 missing
ATSC4vnumeric31 unique values
0 missing
ATSC5enumeric32 unique values
0 missing
ATSC5inumeric32 unique values
0 missing
ATSC5mnumeric32 unique values
0 missing
ATSC5pnumeric32 unique values
0 missing
ATSC5snumeric32 unique values
0 missing
ATSC5vnumeric31 unique values
0 missing
ATSC6enumeric32 unique values
0 missing
ATSC6inumeric30 unique values
0 missing
ATSC6mnumeric32 unique values
0 missing
ATSC6pnumeric32 unique values
0 missing
ATSC6snumeric32 unique values
0 missing
ATSC6vnumeric31 unique values
0 missing
ATSC7enumeric31 unique values
0 missing
ATSC7inumeric30 unique values
0 missing
ATSC7mnumeric32 unique values
0 missing
ATSC7pnumeric32 unique values
0 missing
ATSC7snumeric32 unique values
0 missing
ATSC7vnumeric32 unique values
0 missing
ATSC8enumeric31 unique values
0 missing
ATSC8inumeric31 unique values
0 missing
ATSC8mnumeric32 unique values
0 missing
ATSC8pnumeric32 unique values
0 missing
ATSC8snumeric32 unique values
0 missing
ATSC8vnumeric31 unique values
0 missing
BACnumeric13 unique values
0 missing
BBInumeric14 unique values
0 missing
BIC0numeric25 unique values
0 missing
BIC1numeric22 unique values
0 missing
BIC2numeric23 unique values
0 missing
BIC3numeric26 unique values
0 missing
BIC4numeric24 unique values
0 missing
BIC5numeric24 unique values
0 missing
BIDnumeric17 unique values
0 missing
BLInumeric28 unique values
0 missing
BLTA96numeric24 unique values
0 missing
BLTD48numeric23 unique values
0 missing
BLTF96numeric23 unique values
0 missing
C.numeric18 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric6 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric4 unique values
0 missing
C.006numeric7 unique values
0 missing
C.008numeric3 unique values
0 missing
C.009numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric6 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric4 unique values
0 missing
C.040numeric3 unique values
0 missing
C.042numeric2 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_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric12 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric12 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_LLnumeric13 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric6 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
CATS2D_05_LLnumeric12 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric12 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_LLnumeric10 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric10 unique values
0 missing
CATS2D_08_NLnumeric2 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_LLnumeric10 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CENTnumeric26 unique values
0 missing
Chi0_AEA.bo.numeric25 unique values
0 missing
Chi0_AEA.dm.numeric25 unique values
0 missing
Chi0_AEA.ed.numeric25 unique values
0 missing
Chi0_AEA.ri.numeric25 unique values
0 missing
Chi0_EAnumeric25 unique values
0 missing
Chi0_EA.bo.numeric26 unique values
0 missing
Chi0_EA.dm.numeric29 unique values
0 missing
Chi0_EA.ed.numeric27 unique values
0 missing
Chi0_EA.ri.numeric30 unique values
0 missing
Chi1_AEA.bo.numeric26 unique values
0 missing
Chi1_AEA.dm.numeric26 unique values
0 missing
Chi1_AEA.ed.numeric26 unique values
0 missing
Chi1_AEA.ri.numeric26 unique values
0 missing
Chi1_EAnumeric26 unique values
0 missing
Chi1_EA.bo.numeric26 unique values
0 missing
Chi1_EA.dm.numeric31 unique values
0 missing
Chi1_EA.ed.numeric27 unique values
0 missing
Chi1_EA.ri.numeric31 unique values
0 missing
CIC0numeric26 unique values
0 missing
CIC1numeric26 unique values
0 missing
CIC2numeric28 unique values
0 missing
CIC3numeric29 unique values
0 missing
CIC4numeric28 unique values
0 missing
CIC5numeric28 unique values
0 missing
CIDnumeric24 unique values
0 missing
Cl.089numeric3 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric26 unique values
0 missing
DBInumeric17 unique values
0 missing
D.Dtr03numeric2 unique values
0 missing
D.Dtr05numeric21 unique values
0 missing
D.Dtr06numeric27 unique values
0 missing
D.Dtr09numeric21 unique values
0 missing
D.Dtr10numeric5 unique values
0 missing
DECCnumeric25 unique values
0 missing
DELSnumeric32 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
32
Number of instances (rows) of the dataset.
NumberOfFeatures
298
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
297
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
9.31
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.63
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
1.12
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.54
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.59
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
0.69
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.12
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.35
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
32
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.2
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
920.47
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
3.63
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
99.66
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.03
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.66
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.34
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
5.66
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
1.47
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
363.59
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
1.61
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
0.59
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
4.7
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
13.83
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.14
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.25
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.18
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-CHEMBL3372
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3372
0 runs - estimation_procedure: 50 times Clustering
Define a new task