Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063

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: CHEMBL3063 (TID: 17035), and it has 17 rows and 268 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.

270 features

pXC50 (target)numeric17 unique values
0 missing
molecule_id (row identifier)nominal17 unique values
0 missing
Eig03_EAnumeric10 unique values
0 missing
Eta_sh_ynumeric16 unique values
0 missing
Eig03_EA.bo.numeric5 unique values
0 missing
GATS3pnumeric16 unique values
0 missing
Eig03_EA.dm.numeric3 unique values
0 missing
MATS3pnumeric16 unique values
0 missing
Eig03_EA.ed.numeric10 unique values
0 missing
MATS6enumeric15 unique values
0 missing
Eig03_EA.ri.numeric8 unique values
0 missing
Psi_e_Anumeric17 unique values
0 missing
Eig04_AEA.bo.numeric8 unique values
0 missing
Psi_i_Anumeric17 unique values
0 missing
Eig04_AEA.dm.numeric8 unique values
0 missing
GATS8enumeric15 unique values
0 missing
Eig04_AEA.ed.numeric11 unique values
0 missing
GATS3vnumeric16 unique values
0 missing
Eig04_AEA.ri.numeric10 unique values
0 missing
MATS3inumeric14 unique values
0 missing
Eig04_EAnumeric9 unique values
0 missing
GATS6inumeric14 unique values
0 missing
Eig04_EA.bo.numeric7 unique values
0 missing
AACnumeric14 unique values
0 missing
Eig04_EA.dm.numeric3 unique values
0 missing
BIC0numeric12 unique values
0 missing
Eig04_EA.ed.numeric13 unique values
0 missing
IC0numeric14 unique values
0 missing
SIC0numeric12 unique values
0 missing
SssNHnumeric17 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
SpMin4_Bh.s.numeric15 unique values
0 missing
ATSC6snumeric17 unique values
0 missing
GATS7snumeric17 unique values
0 missing
SssOnumeric17 unique values
0 missing
Eta_L_Anumeric16 unique values
0 missing
AECCnumeric16 unique values
0 missing
ALOGPnumeric17 unique values
0 missing
ALOGP2numeric17 unique values
0 missing
AMRnumeric17 unique values
0 missing
AMWnumeric15 unique values
0 missing
ARRnumeric12 unique values
0 missing
ATS1enumeric15 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric15 unique values
0 missing
ATS1pnumeric15 unique values
0 missing
ATS1snumeric17 unique values
0 missing
ATS1vnumeric15 unique values
0 missing
ATS2enumeric14 unique values
0 missing
ATS2inumeric15 unique values
0 missing
ATS2mnumeric17 unique values
0 missing
ATS2pnumeric17 unique values
0 missing
ATS2snumeric17 unique values
0 missing
ATS2vnumeric17 unique values
0 missing
ATS3enumeric16 unique values
0 missing
ATS3inumeric17 unique values
0 missing
ATS3mnumeric16 unique values
0 missing
ATS3pnumeric17 unique values
0 missing
ATS3snumeric17 unique values
0 missing
ATS3vnumeric17 unique values
0 missing
ATS4enumeric17 unique values
0 missing
ATS4inumeric17 unique values
0 missing
ATS4mnumeric17 unique values
0 missing
ATS4pnumeric15 unique values
0 missing
ATS4snumeric17 unique values
0 missing
ATS4vnumeric17 unique values
0 missing
ATS5enumeric16 unique values
0 missing
ATS5inumeric17 unique values
0 missing
ATS5mnumeric17 unique values
0 missing
ATS5pnumeric17 unique values
0 missing
ATS5snumeric16 unique values
0 missing
ATS5vnumeric17 unique values
0 missing
ATS6enumeric16 unique values
0 missing
ATS6inumeric17 unique values
0 missing
ATS6mnumeric15 unique values
0 missing
ATS6pnumeric17 unique values
0 missing
ATS6snumeric16 unique values
0 missing
ATS6vnumeric17 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7inumeric16 unique values
0 missing
ATS7mnumeric17 unique values
0 missing
ATS7pnumeric17 unique values
0 missing
ATS7snumeric17 unique values
0 missing
ATS7vnumeric17 unique values
0 missing
ATS8enumeric17 unique values
0 missing
ATS8inumeric17 unique values
0 missing
ATS8mnumeric17 unique values
0 missing
ATS8pnumeric17 unique values
0 missing
ATS8snumeric17 unique values
0 missing
ATS8vnumeric16 unique values
0 missing
ATSC1enumeric13 unique values
0 missing
ATSC1inumeric15 unique values
0 missing
ATSC1mnumeric15 unique values
0 missing
ATSC1pnumeric15 unique values
0 missing
ATSC1snumeric17 unique values
0 missing
ATSC1vnumeric15 unique values
0 missing
ATSC2enumeric16 unique values
0 missing
ATSC2inumeric16 unique values
0 missing
ATSC2mnumeric16 unique values
0 missing
ATSC2pnumeric17 unique values
0 missing
ATSC2snumeric17 unique values
0 missing
ATSC2vnumeric17 unique values
0 missing
ATSC3enumeric17 unique values
0 missing
ATSC3inumeric17 unique values
0 missing
ATSC3mnumeric17 unique values
0 missing
ATSC3pnumeric17 unique values
0 missing
ATSC3snumeric17 unique values
0 missing
ATSC3vnumeric17 unique values
0 missing
ATSC4enumeric16 unique values
0 missing
ATSC4inumeric17 unique values
0 missing
ATSC4mnumeric17 unique values
0 missing
ATSC4pnumeric17 unique values
0 missing
ATSC4snumeric17 unique values
0 missing
ATSC4vnumeric17 unique values
0 missing
ATSC5enumeric17 unique values
0 missing
ATSC5inumeric17 unique values
0 missing
ATSC5mnumeric17 unique values
0 missing
ATSC5pnumeric17 unique values
0 missing
ATSC5snumeric17 unique values
0 missing
ATSC5vnumeric17 unique values
0 missing
ATSC6enumeric16 unique values
0 missing
ATSC6inumeric17 unique values
0 missing
ATSC6mnumeric17 unique values
0 missing
ATSC6pnumeric17 unique values
0 missing
ATSC6vnumeric17 unique values
0 missing
ATSC7enumeric16 unique values
0 missing
ATSC7inumeric16 unique values
0 missing
ATSC7mnumeric17 unique values
0 missing
ATSC7pnumeric17 unique values
0 missing
ATSC7snumeric17 unique values
0 missing
ATSC7vnumeric17 unique values
0 missing
ATSC8enumeric16 unique values
0 missing
ATSC8inumeric17 unique values
0 missing
ATSC8mnumeric17 unique values
0 missing
ATSC8pnumeric17 unique values
0 missing
ATSC8snumeric17 unique values
0 missing
ATSC8vnumeric17 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric10 unique values
0 missing
BIC1numeric14 unique values
0 missing
BIC2numeric16 unique values
0 missing
BIC3numeric16 unique values
0 missing
BIC4numeric16 unique values
0 missing
BIC5numeric14 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric17 unique values
0 missing
BLTA96numeric15 unique values
0 missing
BLTD48numeric14 unique values
0 missing
BLTF96numeric14 unique values
0 missing
C.numeric13 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_01_LLnumeric11 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric6 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric7 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_DDnumeric2 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric5 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_LLnumeric10 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric11 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric6 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_LLnumeric10 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric5 unique values
0 missing
CATS2D_08_LLnumeric13 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
CATS2D_09_DLnumeric5 unique values
0 missing
CATS2D_09_LLnumeric11 unique values
0 missing
CENTnumeric16 unique values
0 missing
Chi0_AEA.bo.numeric16 unique values
0 missing
Chi0_AEA.dm.numeric16 unique values
0 missing
Chi0_AEA.ed.numeric16 unique values
0 missing
Chi0_AEA.ri.numeric16 unique values
0 missing
Chi0_EAnumeric16 unique values
0 missing
Chi0_EA.bo.numeric16 unique values
0 missing
Chi0_EA.dm.numeric10 unique values
0 missing
Chi0_EA.ed.numeric16 unique values
0 missing
Chi0_EA.ri.numeric17 unique values
0 missing
Chi1_AEA.bo.numeric16 unique values
0 missing
Chi1_AEA.dm.numeric16 unique values
0 missing
Chi1_AEA.ed.numeric16 unique values
0 missing
Chi1_AEA.ri.numeric16 unique values
0 missing
Chi1_EAnumeric16 unique values
0 missing
Chi1_EA.bo.numeric16 unique values
0 missing
Chi1_EA.dm.numeric10 unique values
0 missing
Chi1_EA.ed.numeric16 unique values
0 missing
Chi1_EA.ri.numeric17 unique values
0 missing
CIC0numeric14 unique values
0 missing
CIC1numeric16 unique values
0 missing
CIC2numeric16 unique values
0 missing
CIC3numeric16 unique values
0 missing
CIC4numeric16 unique values
0 missing
CIC5numeric15 unique values
0 missing
CIDnumeric16 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric16 unique values
0 missing
DBInumeric12 unique values
0 missing
D.Dtr05numeric2 unique values
0 missing
D.Dtr06numeric16 unique values
0 missing
DECCnumeric16 unique values
0 missing
DELSnumeric17 unique values
0 missing
DLS_01numeric3 unique values
0 missing
DLS_02numeric4 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_04numeric4 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_06numeric4 unique values
0 missing
DLS_consnumeric8 unique values
0 missing
Dznumeric13 unique values
0 missing
ECCnumeric16 unique values
0 missing
Eig01_AEA.bo.numeric6 unique values
0 missing
Eig01_AEA.dm.numeric4 unique values
0 missing
Eig01_AEA.ed.numeric4 unique values
0 missing
Eig01_AEA.ri.numeric5 unique values
0 missing
Eig01_EAnumeric5 unique values
0 missing
Eig01_EA.bo.numeric8 unique values
0 missing
Eig01_EA.dm.numeric2 unique values
0 missing
Eig01_EA.ed.numeric5 unique values
0 missing
Eig01_EA.ri.numeric5 unique values
0 missing
Eig02_AEA.bo.numeric7 unique values
0 missing
Eig02_AEA.dm.numeric7 unique values
0 missing
Eig02_AEA.ed.numeric10 unique values
0 missing
Eig02_AEA.ri.numeric11 unique values
0 missing
Eig02_EAnumeric11 unique values
0 missing
Eig02_EA.bo.numeric9 unique values
0 missing
Eig02_EA.dm.numeric4 unique values
0 missing
Eig02_EA.ed.numeric10 unique values
0 missing
Eig02_EA.ri.numeric10 unique values
0 missing
Eig03_AEA.bo.numeric8 unique values
0 missing
Eig03_AEA.dm.numeric10 unique values
0 missing
Eig03_AEA.ed.numeric10 unique values
0 missing
Eig03_AEA.ri.numeric10 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
17
Number of instances (rows) of the dataset.
NumberOfFeatures
270
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
269
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
1.54
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
4.64
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
31.44
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.29
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.11
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.51
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
3.3
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
15.88
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.21
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.5
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
8.33
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
1.15
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.77
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.24
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
17
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.44
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
3273.53
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
6.25
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
99.63
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
13.3
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.12
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.37
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.12
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
2.22
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1186.25
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.06
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.23
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-CHEMBL3063
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3063
0 runs - estimation_procedure: 50 times Clustering
Define a new task