Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609

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: CHEMBL1671609 (TID: 103896), and it has 11 rows and 174 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.

176 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
ATS5pnumeric11 unique values
0 missing
ATS7mnumeric11 unique values
0 missing
ATSC5pnumeric11 unique values
0 missing
ATSC6pnumeric11 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_09_LLnumeric9 unique values
0 missing
Eig02_AEA.ed.numeric11 unique values
0 missing
Eig03_AEA.dm.numeric9 unique values
0 missing
Eig03_EA.bo.numeric11 unique values
0 missing
Eig05_AEA.dm.numeric11 unique values
0 missing
Eig08_AEA.dm.numeric11 unique values
0 missing
Eig09_EA.ed.numeric10 unique values
0 missing
Eta_Cnumeric11 unique values
0 missing
Eta_F_Anumeric11 unique values
0 missing
Eta_Lnumeric11 unique values
0 missing
GATS5snumeric11 unique values
0 missing
GATS6inumeric11 unique values
0 missing
GATS7snumeric11 unique values
0 missing
GGI5numeric10 unique values
0 missing
GGI7numeric10 unique values
0 missing
IDDEnumeric10 unique values
0 missing
MATS2vnumeric11 unique values
0 missing
MATS6inumeric11 unique values
0 missing
MATS6vnumeric10 unique values
0 missing
piPC09numeric11 unique values
0 missing
P_VSA_i_3numeric11 unique values
0 missing
SdOnumeric11 unique values
0 missing
SM04_AEA.ri.numeric10 unique values
0 missing
SM07_EA.ed.numeric11 unique values
0 missing
SM08_EA.ed.numeric11 unique values
0 missing
SM13_AEA.ri.numeric11 unique values
0 missing
SpMin3_Bh.v.numeric11 unique values
0 missing
TPSA.Tot.numeric11 unique values
0 missing
X2Anumeric11 unique values
0 missing
ATS1vnumeric11 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric11 unique values
0 missing
ATS3pnumeric11 unique values
0 missing
ATS3snumeric11 unique values
0 missing
ATS3vnumeric11 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS4pnumeric11 unique values
0 missing
ATS4snumeric11 unique values
0 missing
ATS4vnumeric11 unique values
0 missing
ATS5enumeric11 unique values
0 missing
ATS5vnumeric11 unique values
0 missing
ATS6snumeric11 unique values
0 missing
ATS6vnumeric11 unique values
0 missing
ATS7pnumeric11 unique values
0 missing
ATS7vnumeric11 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATS8vnumeric11 unique values
0 missing
ATSC4pnumeric11 unique values
0 missing
ATSC5mnumeric11 unique values
0 missing
ATSC8pnumeric11 unique values
0 missing
BBInumeric11 unique values
0 missing
BIC1numeric10 unique values
0 missing
CATS2D_03_ALnumeric9 unique values
0 missing
Chi0_AEA.bo.numeric11 unique values
0 missing
Chi0_AEA.dm.numeric11 unique values
0 missing
Chi0_AEA.ed.numeric11 unique values
0 missing
Chi0_AEA.ri.numeric11 unique values
0 missing
Chi0_EAnumeric11 unique values
0 missing
Chi0_EA.bo.numeric11 unique values
0 missing
Chi1_AEA.bo.numeric11 unique values
0 missing
Chi1_AEA.dm.numeric11 unique values
0 missing
Chi1_AEA.ed.numeric11 unique values
0 missing
Chi1_AEA.ri.numeric11 unique values
0 missing
Chi1_EAnumeric11 unique values
0 missing
Chi1_EA.bo.numeric11 unique values
0 missing
CIC1numeric11 unique values
0 missing
CIC2numeric11 unique values
0 missing
CIDnumeric11 unique values
0 missing
D.Dtr06numeric11 unique values
0 missing
Eig02_EA.ed.numeric11 unique values
0 missing
Eig04_AEA.bo.numeric11 unique values
0 missing
Eig04_AEA.ri.numeric11 unique values
0 missing
Eig04_EAnumeric11 unique values
0 missing
Eig04_EA.bo.numeric11 unique values
0 missing
Eig04_EA.ri.numeric11 unique values
0 missing
Eig05_AEA.ri.numeric10 unique values
0 missing
Eig05_EAnumeric11 unique values
0 missing
Eig05_EA.ri.numeric11 unique values
0 missing
Eig06_AEA.dm.numeric11 unique values
0 missing
Eig06_AEA.ed.numeric10 unique values
0 missing
Eig06_AEA.ri.numeric11 unique values
0 missing
Eig06_EAnumeric11 unique values
0 missing
Eig06_EA.ed.numeric10 unique values
0 missing
Eig06_EA.ri.numeric11 unique values
0 missing
Eig07_AEA.ed.numeric11 unique values
0 missing
Eig07_AEA.ri.numeric10 unique values
0 missing
Eig07_EA.ed.numeric11 unique values
0 missing
Eig07_EA.ri.numeric10 unique values
0 missing
Eig09_AEA.bo.numeric10 unique values
0 missing
Eig09_AEA.dm.numeric11 unique values
0 missing
Eig09_AEA.ed.numeric11 unique values
0 missing
Eig09_AEA.ri.numeric9 unique values
0 missing
Eig09_EA.bo.numeric9 unique values
0 missing
Eig09_EA.ri.numeric9 unique values
0 missing
Eig10_AEA.ri.numeric10 unique values
0 missing
Eig10_EA.ri.numeric10 unique values
0 missing
Eig11_AEA.dm.numeric8 unique values
0 missing
Eig11_AEA.ed.numeric11 unique values
0 missing
Eig12_AEA.dm.numeric11 unique values
0 missing
Eig12_AEA.ed.numeric11 unique values
0 missing
Eig12_EA.ed.numeric11 unique values
0 missing
Eig13_AEA.bo.numeric10 unique values
0 missing
Eig13_AEA.dm.numeric11 unique values
0 missing
Eig13_AEA.ed.numeric11 unique values
0 missing
Eig13_AEA.ri.numeric11 unique values
0 missing
Eig13_EAnumeric10 unique values
0 missing
Eig13_EA.bo.numeric11 unique values
0 missing
Eig13_EA.ed.numeric11 unique values
0 missing
Eig13_EA.ri.numeric10 unique values
0 missing
Eig14_AEA.bo.numeric10 unique values
0 missing
Eig14_AEA.ed.numeric10 unique values
0 missing
Eig14_AEA.ri.numeric11 unique values
0 missing
Eig14_EAnumeric11 unique values
0 missing
Eig14_EA.bo.numeric11 unique values
0 missing
Eig14_EA.ed.numeric11 unique values
0 missing
Eig14_EA.ri.numeric11 unique values
0 missing
Eig15_AEA.bo.numeric10 unique values
0 missing
Eig15_AEA.ed.numeric10 unique values
0 missing
Eig15_AEA.ri.numeric11 unique values
0 missing
Eig15_EAnumeric11 unique values
0 missing
Eig15_EA.bo.numeric11 unique values
0 missing
Eig15_EA.ed.numeric11 unique values
0 missing
Eig15_EA.ri.numeric11 unique values
0 missing
GGI3numeric10 unique values
0 missing
GGI4numeric11 unique values
0 missing
GGI6numeric11 unique values
0 missing
HDcpxnumeric11 unique values
0 missing
JGI1numeric11 unique values
0 missing
MATS3mnumeric10 unique values
0 missing
MAXDPnumeric11 unique values
0 missing
MPC01numeric9 unique values
0 missing
MPC02numeric11 unique values
0 missing
MPC03numeric10 unique values
0 missing
MPC04numeric10 unique values
0 missing
MPC05numeric10 unique values
0 missing
MPC06numeric10 unique values
0 missing
MPC07numeric11 unique values
0 missing
MPC08numeric10 unique values
0 missing
MPC09numeric11 unique values
0 missing
MPC10numeric11 unique values
0 missing
MWC01numeric9 unique values
0 missing
MWC02numeric11 unique values
0 missing
MWC03numeric11 unique values
0 missing
MWC04numeric11 unique values
0 missing
MWC05numeric11 unique values
0 missing
MWC06numeric11 unique values
0 missing
MWC07numeric11 unique values
0 missing
MWC08numeric11 unique values
0 missing
MWC09numeric11 unique values
0 missing
MWC10numeric11 unique values
0 missing
nABnumeric4 unique values
0 missing
nBOnumeric9 unique values
0 missing
nCarnumeric5 unique values
0 missing
nCsp2numeric7 unique values
0 missing
nR06numeric4 unique values
0 missing
piPC01numeric9 unique values
0 missing
piPC02numeric11 unique values
0 missing
piPC03numeric10 unique values
0 missing
Polnumeric9 unique values
0 missing
Psi_e_0numeric11 unique values
0 missing
Psi_i_0numeric11 unique values
0 missing
Psi_i_1numeric11 unique values
0 missing
Qindexnumeric9 unique values
0 missing
Ramnumeric6 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
11
Number of instances (rows) of the dataset.
NumberOfFeatures
176
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
175
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
16
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.03
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
0.58
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.85
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.67
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
0.64
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
3.88
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.52
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
301.97
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
0.68
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
99.43
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.18
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.57
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.57
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.77
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
1.06
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
169.72
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.76
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.97
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
1.8
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
0.05
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
10.16
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.25
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.45
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.19
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-CHEMBL1671609
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1671609
0 runs - estimation_procedure: 50 times Clustering
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