Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612

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: CHEMBL4612 (TID: 11590), and it has 10 rows and 295 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.

297 features

pXC50 (target)numeric9 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
C.004numeric3 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
C.005numeric2 unique values
0 missing
DBInumeric9 unique values
0 missing
C.006numeric2 unique values
0 missing
Eig01_AEA.bo.numeric7 unique values
0 missing
C.007numeric2 unique values
0 missing
Eig01_AEA.dm.numeric8 unique values
0 missing
C.008numeric3 unique values
0 missing
Eig01_AEA.ed.numeric7 unique values
0 missing
C.011numeric2 unique values
0 missing
Eig01_AEA.ri.numeric9 unique values
0 missing
C.015numeric2 unique values
0 missing
Eig01_EAnumeric8 unique values
0 missing
C.016numeric4 unique values
0 missing
Eig01_EA.ed.numeric8 unique values
0 missing
C.017numeric2 unique values
0 missing
Eig01_EA.ri.numeric9 unique values
0 missing
C.024numeric5 unique values
0 missing
Eig02_AEA.bo.numeric8 unique values
0 missing
C.025numeric4 unique values
0 missing
Eig02_AEA.dm.numeric9 unique values
0 missing
C.026numeric3 unique values
0 missing
Eig02_AEA.ed.numeric7 unique values
0 missing
C.027numeric2 unique values
0 missing
Eig02_AEA.ri.numeric9 unique values
0 missing
C.028numeric2 unique values
0 missing
Eig02_EAnumeric8 unique values
0 missing
C.033numeric3 unique values
0 missing
Eig02_EA.bo.numeric9 unique values
0 missing
C.034numeric2 unique values
0 missing
Eig02_EA.ed.numeric8 unique values
0 missing
C.038numeric2 unique values
0 missing
Eig02_EA.ri.numeric10 unique values
0 missing
C.040numeric3 unique values
0 missing
Eig03_AEA.ed.numeric9 unique values
0 missing
C.041numeric2 unique values
0 missing
Eig03_EA.ed.numeric9 unique values
0 missing
C.042numeric2 unique values
0 missing
Eig15_EAnumeric10 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
Eig15_EA.bo.numeric10 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
Eig15_EA.ed.numeric10 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
Eig15_EA.ri.numeric10 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
Eta_sh_ynumeric10 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
GATS2enumeric10 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
GATS2inumeric9 unique values
0 missing
CATS2D_01_LLnumeric7 unique values
0 missing
GATS2mnumeric10 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
GATS2pnumeric10 unique values
0 missing
CATS2D_02_ALnumeric3 unique values
0 missing
GATS2snumeric10 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
GATS2vnumeric10 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
GATS4inumeric10 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
GATS5enumeric10 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
GATS5mnumeric10 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
GATS5pnumeric10 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
GATS5snumeric10 unique values
0 missing
CATS2D_02_NNnumeric2 unique values
0 missing
GATS5vnumeric10 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
GATS6inumeric10 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
JGI1numeric9 unique values
0 missing
CATS2D_03_ALnumeric3 unique values
0 missing
JGI4numeric8 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
MATS2vnumeric10 unique values
0 missing
MATS3snumeric10 unique values
0 missing
MATS5pnumeric10 unique values
0 missing
MATS5vnumeric9 unique values
0 missing
MATS8enumeric10 unique values
0 missing
nOHtnumeric2 unique values
0 missing
NssssCnumeric4 unique values
0 missing
PHInumeric10 unique values
0 missing
P_VSA_LogP_2numeric6 unique values
0 missing
P_VSA_MR_2numeric7 unique values
0 missing
RBFnumeric9 unique values
0 missing
SdsCHnumeric9 unique values
0 missing
SM03_EA.ed.numeric9 unique values
0 missing
SM04_EA.ed.numeric10 unique values
0 missing
SM05_AEA.ed.numeric10 unique values
0 missing
SM05_EAnumeric9 unique values
0 missing
SM05_EA.ed.numeric10 unique values
0 missing
SM05_EA.ri.numeric10 unique values
0 missing
SM06_AEA.ed.numeric10 unique values
0 missing
SM06_EAnumeric10 unique values
0 missing
SM06_EA.ed.numeric10 unique values
0 missing
SM06_EA.ri.numeric10 unique values
0 missing
SM07_AEA.bo.numeric10 unique values
0 missing
SM07_AEA.ed.numeric10 unique values
0 missing
SM07_EAnumeric9 unique values
0 missing
SM07_EA.ed.numeric10 unique values
0 missing
SM07_EA.ri.numeric10 unique values
0 missing
SM08_AEA.bo.numeric10 unique values
0 missing
SM08_AEA.ed.numeric10 unique values
0 missing
SM08_EAnumeric10 unique values
0 missing
SM08_EA.ed.numeric10 unique values
0 missing
SM08_EA.ri.numeric10 unique values
0 missing
SM09_AEA.bo.numeric8 unique values
0 missing
SM09_AEA.dm.numeric10 unique values
0 missing
SM09_AEA.ed.numeric10 unique values
0 missing
SM09_EAnumeric10 unique values
0 missing
SM09_EA.ed.numeric9 unique values
0 missing
SM09_EA.ri.numeric10 unique values
0 missing
SM10_AEA.bo.numeric8 unique values
0 missing
SM10_AEA.dm.numeric8 unique values
0 missing
SM10_AEA.ed.numeric10 unique values
0 missing
SM10_AEA.ri.numeric10 unique values
0 missing
SM10_EAnumeric10 unique values
0 missing
SM10_EA.ed.numeric9 unique values
0 missing
SM10_EA.ri.numeric10 unique values
0 missing
SM11_AEA.dm.numeric8 unique values
0 missing
SM11_AEA.ed.numeric10 unique values
0 missing
SM11_EAnumeric10 unique values
0 missing
SM11_EA.ed.numeric8 unique values
0 missing
SM11_EA.ri.numeric10 unique values
0 missing
SM12_AEA.dm.numeric9 unique values
0 missing
SM12_AEA.ed.numeric10 unique values
0 missing
SM12_AEA.ri.numeric9 unique values
0 missing
SM12_EAnumeric10 unique values
0 missing
SM12_EA.ed.numeric8 unique values
0 missing
SM12_EA.ri.numeric10 unique values
0 missing
SM13_AEA.ed.numeric10 unique values
0 missing
SM13_EAnumeric10 unique values
0 missing
SM13_EA.ed.numeric8 unique values
0 missing
SM13_EA.ri.numeric10 unique values
0 missing
SM14_AEA.ed.numeric10 unique values
0 missing
SM14_EAnumeric10 unique values
0 missing
SM14_EA.ed.numeric8 unique values
0 missing
SM14_EA.ri.numeric10 unique values
0 missing
SM15_AEA.ed.numeric10 unique values
0 missing
SM15_EAnumeric9 unique values
0 missing
SM15_EA.ed.numeric8 unique values
0 missing
SM15_EA.ri.numeric10 unique values
0 missing
SpDiam_AEA.bo.numeric7 unique values
0 missing
SpDiam_AEA.dm.numeric8 unique values
0 missing
SpDiam_AEA.ri.numeric10 unique values
0 missing
SpDiam_EAnumeric8 unique values
0 missing
SpDiam_EA.ed.numeric10 unique values
0 missing
SpDiam_EA.ri.numeric9 unique values
0 missing
SpMAD_AEA.bo.numeric10 unique values
0 missing
SpMAD_AEA.ri.numeric10 unique values
0 missing
SpMAD_EAnumeric10 unique values
0 missing
SpMAD_EA.dm.numeric9 unique values
0 missing
SpMAD_EA.ed.numeric10 unique values
0 missing
SpMax_AEA.bo.numeric7 unique values
0 missing
SpMax_AEA.dm.numeric8 unique values
0 missing
SpMax_AEA.ed.numeric7 unique values
0 missing
SpMax_AEA.ri.numeric9 unique values
0 missing
SpMax_EAnumeric8 unique values
0 missing
SpMax_EA.ed.numeric8 unique values
0 missing
SpMax_EA.ri.numeric9 unique values
0 missing
SpMin1_Bh.e.numeric8 unique values
0 missing
SpMin1_Bh.i.numeric8 unique values
0 missing
SpMin1_Bh.p.numeric10 unique values
0 missing
TPSA.Tot.numeric5 unique values
0 missing
Uindexnumeric10 unique values
0 missing
X1Anumeric9 unique values
0 missing
X3Anumeric8 unique values
0 missing
X4Anumeric7 unique values
0 missing
X4Avnumeric9 unique values
0 missing
X5Anumeric7 unique values
0 missing
AACnumeric7 unique values
0 missing
AECCnumeric10 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
AMWnumeric7 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric8 unique values
0 missing
ATS1inumeric8 unique values
0 missing
ATS1mnumeric8 unique values
0 missing
ATS1pnumeric8 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS1vnumeric8 unique values
0 missing
ATS2enumeric8 unique values
0 missing
ATS2inumeric9 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3enumeric9 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3snumeric10 unique values
0 missing
ATS3vnumeric10 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4mnumeric10 unique values
0 missing
ATS4pnumeric10 unique values
0 missing
ATS4snumeric9 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
ATS5enumeric10 unique values
0 missing
ATS5inumeric10 unique values
0 missing
ATS5mnumeric10 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
ATS5snumeric10 unique values
0 missing
ATS5vnumeric9 unique values
0 missing
ATS6enumeric10 unique values
0 missing
ATS6inumeric10 unique values
0 missing
ATS6mnumeric10 unique values
0 missing
ATS6pnumeric10 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
ATS7enumeric10 unique values
0 missing
ATS7inumeric10 unique values
0 missing
ATS7mnumeric10 unique values
0 missing
ATS7pnumeric10 unique values
0 missing
ATS7snumeric10 unique values
0 missing
ATS7vnumeric10 unique values
0 missing
ATS8enumeric10 unique values
0 missing
ATS8inumeric10 unique values
0 missing
ATS8mnumeric10 unique values
0 missing
ATS8pnumeric10 unique values
0 missing
ATS8snumeric10 unique values
0 missing
ATS8vnumeric10 unique values
0 missing
ATSC1enumeric7 unique values
0 missing
ATSC1inumeric8 unique values
0 missing
ATSC1mnumeric8 unique values
0 missing
ATSC1pnumeric8 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC1vnumeric7 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
ATSC2inumeric9 unique values
0 missing
ATSC2mnumeric10 unique values
0 missing
ATSC2pnumeric10 unique values
0 missing
ATSC2snumeric10 unique values
0 missing
ATSC2vnumeric10 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
ATSC3inumeric10 unique values
0 missing
ATSC3mnumeric10 unique values
0 missing
ATSC3pnumeric10 unique values
0 missing
ATSC3snumeric10 unique values
0 missing
ATSC3vnumeric10 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
ATSC4inumeric10 unique values
0 missing
ATSC4mnumeric10 unique values
0 missing
ATSC4pnumeric10 unique values
0 missing
ATSC4snumeric10 unique values
0 missing
ATSC4vnumeric10 unique values
0 missing
ATSC5enumeric10 unique values
0 missing
ATSC5inumeric10 unique values
0 missing
ATSC5mnumeric10 unique values
0 missing
ATSC5pnumeric10 unique values
0 missing
ATSC5snumeric10 unique values
0 missing
ATSC5vnumeric10 unique values
0 missing
ATSC6enumeric10 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
ATSC6mnumeric10 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
ATSC6snumeric10 unique values
0 missing
ATSC6vnumeric10 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC7mnumeric10 unique values
0 missing
ATSC7pnumeric10 unique values
0 missing
ATSC7snumeric10 unique values
0 missing
ATSC7vnumeric10 unique values
0 missing
ATSC8enumeric10 unique values
0 missing
ATSC8inumeric10 unique values
0 missing
ATSC8mnumeric10 unique values
0 missing
ATSC8pnumeric10 unique values
0 missing
ATSC8snumeric10 unique values
0 missing
ATSC8vnumeric10 unique values
0 missing
BACnumeric8 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric8 unique values
0 missing
BIC1numeric9 unique values
0 missing
BIC2numeric9 unique values
0 missing
BIC3numeric10 unique values
0 missing
BIC4numeric9 unique values
0 missing
BIC5numeric10 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric10 unique values
0 missing
BLTA96numeric8 unique values
0 missing
BLTD48numeric8 unique values
0 missing
BLTF96numeric8 unique values
0 missing
C.numeric8 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric4 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
10
Number of instances (rows) of the dataset.
NumberOfFeatures
297
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
296
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanKurtosisOfNumericAtts
3.52
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
10.81
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.03
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.26
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.14
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
3.33
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
29.7
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.3
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.25
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
4
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
-0.08
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.57
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.48
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
10
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.73
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
119.07
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
5.2
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
13.21
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.77
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
3.16
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
1.75
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
86.45
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.11
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.26
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
0.87
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4612
0 runs - estimation_procedure: 50 times Clustering
Define a new task