Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835

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: CHEMBL4835 (TID: 10141), and it has 35 rows and 307 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.

309 features

pXC50 (target)numeric33 unique values
0 missing
molecule_id (row identifier)nominal35 unique values
0 missing
Chi1_EA.ed.numeric28 unique values
0 missing
AACnumeric28 unique values
0 missing
Chi1_EA.ri.numeric33 unique values
0 missing
AECCnumeric28 unique values
0 missing
CIC0numeric29 unique values
0 missing
ALOGPnumeric32 unique values
0 missing
CIC1numeric32 unique values
0 missing
ALOGP2numeric32 unique values
0 missing
CIC2numeric33 unique values
0 missing
AMRnumeric32 unique values
0 missing
CIC3numeric30 unique values
0 missing
AMWnumeric29 unique values
0 missing
CIC4numeric31 unique values
0 missing
ARRnumeric21 unique values
0 missing
CIC5numeric29 unique values
0 missing
ATS1enumeric29 unique values
0 missing
CIDnumeric26 unique values
0 missing
ATS1inumeric29 unique values
0 missing
Cl.089numeric2 unique values
0 missing
ATS1mnumeric29 unique values
0 missing
CMC.50numeric2 unique values
0 missing
ATS1pnumeric29 unique values
0 missing
CMC.80numeric2 unique values
0 missing
ATS1snumeric32 unique values
0 missing
cRo5numeric2 unique values
0 missing
ATS1vnumeric29 unique values
0 missing
CSInumeric27 unique values
0 missing
ATS2enumeric29 unique values
0 missing
DBInumeric23 unique values
0 missing
ATS2inumeric31 unique values
0 missing
D.Dtr05numeric12 unique values
0 missing
ATS2mnumeric32 unique values
0 missing
D.Dtr06numeric27 unique values
0 missing
ATS2pnumeric32 unique values
0 missing
D.Dtr09numeric11 unique values
0 missing
ATS2snumeric32 unique values
0 missing
D.Dtr10numeric11 unique values
0 missing
ATS2vnumeric30 unique values
0 missing
DECCnumeric28 unique values
0 missing
ATS3enumeric32 unique values
0 missing
DELSnumeric34 unique values
0 missing
ATS3inumeric32 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
ATS3mnumeric32 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
ATS3pnumeric32 unique values
0 missing
DLS_01numeric4 unique values
0 missing
ATS3snumeric32 unique values
0 missing
DLS_02numeric4 unique values
0 missing
ATS3vnumeric32 unique values
0 missing
DLS_03numeric5 unique values
0 missing
ATS4enumeric33 unique values
0 missing
DLS_04numeric7 unique values
0 missing
ATS4inumeric33 unique values
0 missing
DLS_05numeric3 unique values
0 missing
ATS4mnumeric33 unique values
0 missing
DLS_06numeric6 unique values
0 missing
ATS4pnumeric33 unique values
0 missing
DLS_07numeric2 unique values
0 missing
ATS4snumeric33 unique values
0 missing
DLS_consnumeric16 unique values
0 missing
ATS4vnumeric33 unique values
0 missing
Dznumeric28 unique values
0 missing
ATS5enumeric33 unique values
0 missing
ECCnumeric28 unique values
0 missing
ATS5inumeric33 unique values
0 missing
Eig01_AEA.bo.numeric19 unique values
0 missing
ATS5mnumeric34 unique values
0 missing
Eig01_AEA.dm.numeric19 unique values
0 missing
ATS5pnumeric34 unique values
0 missing
Eig01_AEA.ed.numeric20 unique values
0 missing
ATS5snumeric34 unique values
0 missing
Eig01_AEA.ri.numeric22 unique values
0 missing
ATS5vnumeric34 unique values
0 missing
Eig01_EAnumeric19 unique values
0 missing
ATS6enumeric32 unique values
0 missing
Eig01_EA.bo.numeric18 unique values
0 missing
ATS6inumeric32 unique values
0 missing
Eig01_EA.dm.numeric8 unique values
0 missing
ATS6mnumeric33 unique values
0 missing
Eig01_EA.ed.numeric19 unique values
0 missing
ATS6pnumeric32 unique values
0 missing
Eig01_EA.ri.numeric25 unique values
0 missing
ATS6snumeric31 unique values
0 missing
Eig02_AEA.bo.numeric22 unique values
0 missing
ATS6vnumeric33 unique values
0 missing
Eig02_AEA.dm.numeric23 unique values
0 missing
ATS7enumeric30 unique values
0 missing
Eig02_AEA.ed.numeric22 unique values
0 missing
ATS7inumeric32 unique values
0 missing
Eig02_AEA.ri.numeric26 unique values
0 missing
ATS7mnumeric32 unique values
0 missing
Eig02_EAnumeric23 unique values
0 missing
ATS7pnumeric32 unique values
0 missing
Eig02_EA.bo.numeric21 unique values
0 missing
ATS7snumeric29 unique values
0 missing
Eig02_EA.dm.numeric12 unique values
0 missing
ATS7vnumeric32 unique values
0 missing
Eig02_EA.ed.numeric23 unique values
0 missing
ATS8enumeric32 unique values
0 missing
Eig02_EA.ri.numeric23 unique values
0 missing
ATS8inumeric32 unique values
0 missing
Eig03_AEA.bo.numeric23 unique values
0 missing
ATS8mnumeric32 unique values
0 missing
ATS8pnumeric32 unique values
0 missing
ATS8snumeric32 unique values
0 missing
ATS8vnumeric31 unique values
0 missing
ATSC1enumeric28 unique values
0 missing
ATSC1inumeric29 unique values
0 missing
ATSC1mnumeric29 unique values
0 missing
ATSC1pnumeric29 unique values
0 missing
ATSC1snumeric32 unique values
0 missing
ATSC1vnumeric29 unique values
0 missing
ATSC2enumeric31 unique values
0 missing
ATSC2inumeric30 unique values
0 missing
ATSC2mnumeric32 unique values
0 missing
ATSC2pnumeric32 unique values
0 missing
ATSC2snumeric32 unique values
0 missing
ATSC2vnumeric30 unique values
0 missing
ATSC3enumeric32 unique values
0 missing
ATSC3inumeric32 unique values
0 missing
ATSC3mnumeric32 unique values
0 missing
ATSC3pnumeric32 unique values
0 missing
ATSC3snumeric32 unique values
0 missing
ATSC3vnumeric32 unique values
0 missing
ATSC4enumeric33 unique values
0 missing
ATSC4inumeric33 unique values
0 missing
ATSC4mnumeric33 unique values
0 missing
ATSC4pnumeric33 unique values
0 missing
ATSC4snumeric34 unique values
0 missing
ATSC4vnumeric33 unique values
0 missing
ATSC5enumeric33 unique values
0 missing
ATSC5inumeric34 unique values
0 missing
ATSC5mnumeric34 unique values
0 missing
ATSC5pnumeric34 unique values
0 missing
ATSC5snumeric34 unique values
0 missing
ATSC5vnumeric34 unique values
0 missing
ATSC6enumeric34 unique values
0 missing
ATSC6inumeric34 unique values
0 missing
ATSC6mnumeric34 unique values
0 missing
ATSC6pnumeric34 unique values
0 missing
ATSC6snumeric34 unique values
0 missing
ATSC6vnumeric34 unique values
0 missing
ATSC7enumeric32 unique values
0 missing
ATSC7inumeric32 unique values
0 missing
ATSC7mnumeric32 unique values
0 missing
ATSC7pnumeric32 unique values
0 missing
ATSC7snumeric32 unique values
0 missing
ATSC7vnumeric32 unique values
0 missing
ATSC8enumeric32 unique values
0 missing
ATSC8inumeric31 unique values
0 missing
ATSC8mnumeric32 unique values
0 missing
ATSC8pnumeric32 unique values
0 missing
ATSC8snumeric32 unique values
0 missing
ATSC8vnumeric32 unique values
0 missing
BACnumeric20 unique values
0 missing
BBInumeric21 unique values
0 missing
BIC0numeric23 unique values
0 missing
BIC1numeric30 unique values
0 missing
BIC2numeric31 unique values
0 missing
BIC3numeric29 unique values
0 missing
BIC4numeric26 unique values
0 missing
BIC5numeric31 unique values
0 missing
BIDnumeric22 unique values
0 missing
BLInumeric31 unique values
0 missing
BLTA96numeric28 unique values
0 missing
BLTD48numeric28 unique values
0 missing
BLTF96numeric28 unique values
0 missing
C.numeric27 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric7 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric6 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric9 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
C.044numeric2 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric4 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric12 unique values
0 missing
CATS2D_01_NLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric13 unique values
0 missing
CATS2D_02_ANnumeric3 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric6 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric8 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric16 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_02_NNnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_ANnumeric4 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
CATS2D_03_DDnumeric5 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_DNnumeric3 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric13 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric6 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric6 unique values
0 missing
CATS2D_04_DDnumeric4 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric16 unique values
0 missing
CATS2D_04_NLnumeric4 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_DAnumeric6 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_DLnumeric9 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric13 unique values
0 missing
CATS2D_05_NLnumeric5 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_APnumeric3 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric10 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric11 unique values
0 missing
CATS2D_06_NLnumeric5 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_ANnumeric3 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric11 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric10 unique values
0 missing
CATS2D_07_NLnumeric4 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric8 unique values
0 missing
CATS2D_08_ANnumeric4 unique values
0 missing
CATS2D_08_DAnumeric4 unique values
0 missing
CATS2D_08_DDnumeric3 unique values
0 missing
CATS2D_08_DLnumeric10 unique values
0 missing
CATS2D_08_DNnumeric3 unique values
0 missing
CATS2D_08_DPnumeric2 unique values
0 missing
CATS2D_08_LLnumeric8 unique values
0 missing
CATS2D_08_NLnumeric3 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric7 unique values
0 missing
CATS2D_09_DDnumeric4 unique values
0 missing
CATS2D_09_DLnumeric9 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_LLnumeric8 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric27 unique values
0 missing
Chi0_AEA.bo.numeric26 unique values
0 missing
Chi0_AEA.dm.numeric26 unique values
0 missing
Chi0_AEA.ed.numeric26 unique values
0 missing
Chi0_AEA.ri.numeric26 unique values
0 missing
Chi0_EAnumeric26 unique values
0 missing
Chi0_EA.bo.numeric26 unique values
0 missing
Chi0_EA.dm.numeric31 unique values
0 missing
Chi0_EA.ed.numeric27 unique values
0 missing
Chi0_EA.ri.numeric32 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.numeric28 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
35
Number of instances (rows) of the dataset.
NumberOfFeatures
309
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
308
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
8.83
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.56
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
0.65
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.09
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
18.05
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
0.07
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
0.89
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
35
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.02
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
2456.11
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
5.84
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
99.68
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.79
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.18
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.32
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
5.92
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.56
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
2462.98
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.75
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.79
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
0.56
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
5.39
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
22.35
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.59
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.18
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.44
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-CHEMBL4835
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4835
0 runs - estimation_procedure: 50 times Clustering
Define a new task