Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281

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: CHEMBL4281 (TID: 12652), and it has 19 rows and 175 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.

177 features

pXC50 (target)numeric15 unique values
0 missing
molecule_id (row identifier)nominal19 unique values
0 missing
ATS5mnumeric19 unique values
0 missing
ATS6snumeric19 unique values
0 missing
ATSC7snumeric19 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_NLnumeric2 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_NLnumeric5 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_NLnumeric5 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_07_ALnumeric13 unique values
0 missing
CATS2D_09_PLnumeric5 unique values
0 missing
Chi1_EA.dm.numeric12 unique values
0 missing
GATS2snumeric17 unique values
0 missing
GATS6vnumeric19 unique values
0 missing
GGI4numeric17 unique values
0 missing
MATS2enumeric17 unique values
0 missing
MATS2snumeric18 unique values
0 missing
MATS5mnumeric19 unique values
0 missing
N.numeric12 unique values
0 missing
nNnumeric4 unique values
0 missing
NsNH2numeric2 unique values
0 missing
SdOnumeric19 unique values
0 missing
SM03_EA.ri.numeric16 unique values
0 missing
SsNH2numeric16 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
P_VSA_e_3numeric5 unique values
0 missing
GATS7vnumeric17 unique values
0 missing
NaasNnumeric2 unique values
0 missing
SaasNnumeric11 unique values
0 missing
Chi0_EA.dm.numeric12 unique values
0 missing
MATS8inumeric19 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
ATS6mnumeric19 unique values
0 missing
ATS6vnumeric19 unique values
0 missing
ATSC2enumeric19 unique values
0 missing
ATSC2snumeric19 unique values
0 missing
BLTA96numeric18 unique values
0 missing
BLTD48numeric18 unique values
0 missing
BLTF96numeric18 unique values
0 missing
C.034numeric2 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_ALnumeric12 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_PLnumeric5 unique values
0 missing
CATS2D_08_PLnumeric4 unique values
0 missing
D.Dtr05numeric14 unique values
0 missing
D.Dtr09numeric14 unique values
0 missing
Eig01_AEA.bo.numeric13 unique values
0 missing
Eig06_AEA.ri.numeric19 unique values
0 missing
Eig06_EAnumeric18 unique values
0 missing
Eig06_EA.ed.numeric18 unique values
0 missing
Eig07_AEA.dm.numeric18 unique values
0 missing
Eig07_EA.ed.numeric18 unique values
0 missing
Eig08_AEA.bo.numeric17 unique values
0 missing
Eig08_AEA.dm.numeric18 unique values
0 missing
Eig08_AEA.ed.numeric17 unique values
0 missing
Eig08_EA.bo.numeric16 unique values
0 missing
Eig09_EA.bo.numeric18 unique values
0 missing
GGI3numeric10 unique values
0 missing
IC2numeric19 unique values
0 missing
MATS7vnumeric18 unique values
0 missing
Minumeric14 unique values
0 missing
MLOGPnumeric19 unique values
0 missing
MLOGP2numeric19 unique values
0 missing
MWC04numeric18 unique values
0 missing
N.072numeric3 unique values
0 missing
N.073numeric2 unique values
0 missing
nPyrrolesnumeric2 unique values
0 missing
nR05numeric2 unique values
0 missing
nR09numeric2 unique values
0 missing
nRCONH2numeric2 unique values
0 missing
P_VSA_m_2numeric19 unique values
0 missing
P_VSA_m_3numeric9 unique values
0 missing
PW4numeric17 unique values
0 missing
PW5numeric14 unique values
0 missing
SM02_AEA.ed.numeric18 unique values
0 missing
SM02_AEA.ri.numeric18 unique values
0 missing
SM02_EA.ed.numeric18 unique values
0 missing
SM03_AEA.ed.numeric18 unique values
0 missing
SM03_EA.bo.numeric17 unique values
0 missing
SM03_EA.ed.numeric18 unique values
0 missing
SM04_AEA.ed.numeric18 unique values
0 missing
SM04_EA.ed.numeric18 unique values
0 missing
SM05_AEA.ed.numeric18 unique values
0 missing
SM05_EA.bo.numeric18 unique values
0 missing
SM05_EA.ri.numeric19 unique values
0 missing
SM06_AEA.bo.numeric18 unique values
0 missing
SM06_AEA.ed.numeric18 unique values
0 missing
SM06_EA.ed.numeric18 unique values
0 missing
SM07_AEA.bo.numeric18 unique values
0 missing
SM07_AEA.ed.numeric18 unique values
0 missing
SM07_EAnumeric18 unique values
0 missing
SM07_EA.bo.numeric18 unique values
0 missing
SM08_AEA.bo.numeric18 unique values
0 missing
SM09_EA.bo.numeric18 unique values
0 missing
SM10_EA.bo.numeric17 unique values
0 missing
SM11_EA.bo.numeric17 unique values
0 missing
SM12_EA.bo.numeric18 unique values
0 missing
SM13_EA.bo.numeric15 unique values
0 missing
SM14_AEA.bo.numeric18 unique values
0 missing
SM14_EA.bo.numeric16 unique values
0 missing
SM15_AEA.dm.numeric18 unique values
0 missing
SM15_EA.bo.numeric16 unique values
0 missing
SpMax_AEA.bo.numeric13 unique values
0 missing
SpMin2_Bh.e.numeric14 unique values
0 missing
SpMin2_Bh.i.numeric13 unique values
0 missing
SRW05numeric2 unique values
0 missing
SRW07numeric2 unique values
0 missing
SRW09numeric3 unique values
0 missing
X4numeric18 unique values
0 missing
X5numeric18 unique values
0 missing
X5solnumeric18 unique values
0 missing
Eig03_EA.bo.numeric15 unique values
0 missing
Eig06_AEA.dm.numeric17 unique values
0 missing
GGI7numeric18 unique values
0 missing
IC1numeric18 unique values
0 missing
MATS6mnumeric19 unique values
0 missing
MATS6vnumeric19 unique values
0 missing
SM13_AEA.ri.numeric15 unique values
0 missing
Eta_betaS_Anumeric15 unique values
0 missing
P_VSA_LogP_6numeric3 unique values
0 missing
SaasCnumeric19 unique values
0 missing
Eig05_EA.ri.numeric19 unique values
0 missing
C.002numeric7 unique values
0 missing
Eig03_EA.ed.numeric18 unique values
0 missing
Eig05_AEA.bo.numeric17 unique values
0 missing
Eig05_AEA.ri.numeric18 unique values
0 missing
Eig05_EAnumeric18 unique values
0 missing
Eig05_EA.ed.numeric18 unique values
0 missing
Eig06_AEA.ed.numeric18 unique values
0 missing
SaaaCnumeric16 unique values
0 missing
SM12_AEA.dm.numeric18 unique values
0 missing
SM13_AEA.bo.numeric18 unique values
0 missing
SM14_AEA.dm.numeric18 unique values
0 missing
Eig01_EA.bo.numeric9 unique values
0 missing
Eig03_AEA.bo.numeric17 unique values
0 missing
Eig03_AEA.ed.numeric16 unique values
0 missing
Eig03_AEA.ri.numeric16 unique values
0 missing
Eig03_EAnumeric16 unique values
0 missing
Eig03_EA.ri.numeric16 unique values
0 missing
Eig04_AEA.bo.numeric18 unique values
0 missing
Eig04_AEA.ed.numeric17 unique values
0 missing
Eig04_AEA.ri.numeric19 unique values
0 missing
Eig04_EAnumeric17 unique values
0 missing
Eig04_EA.bo.numeric18 unique values
0 missing
Eig04_EA.ed.numeric18 unique values
0 missing
Eig04_EA.ri.numeric19 unique values
0 missing
Eig05_AEA.dm.numeric18 unique values
0 missing
Eig05_AEA.ed.numeric16 unique values
0 missing
Eig05_EA.bo.numeric18 unique values
0 missing
Eig06_AEA.bo.numeric18 unique values
0 missing
Eig06_EA.bo.numeric17 unique values
0 missing
Eig07_AEA.bo.numeric18 unique values
0 missing
Eig07_AEA.ed.numeric17 unique values
0 missing
Eig07_EA.bo.numeric17 unique values
0 missing
Eta_betanumeric19 unique values
0 missing
Eta_betaPnumeric11 unique values
0 missing
Eta_Fnumeric19 unique values
0 missing
Eta_F_Anumeric18 unique values
0 missing
Eta_FLnumeric14 unique values
0 missing
GGI5numeric17 unique values
0 missing
GGI6numeric18 unique values
0 missing
GNarnumeric18 unique values
0 missing
MATS2vnumeric19 unique values
0 missing
MPC03numeric17 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
19
Number of instances (rows) of the dataset.
NumberOfFeatures
177
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
176
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
11.59
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.13
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
1.19
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
178.45
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.
Quartile3MeansOfNumericAtts
7.51
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.
PercentageOfNumericFeatures
99.44
Percentage of numeric 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
-2.91
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.56
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
-0.22
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.93
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.
Quartile3StdDevOfNumericAtts
1.18
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
62.71
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.6
First quartile of kurtosis 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.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.1
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
0.93
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
8.88
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.27
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.3
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
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
9.32
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.02
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
-0.68
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.16
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.59
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
-0.89
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.45
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.24
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4281
0 runs - estimation_procedure: 50 times Clustering
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