Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389

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: CHEMBL2389 (TID: 10324), and it has 12 rows and 106 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.

108 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
ATS1enumeric9 unique values
0 missing
ATS1inumeric9 unique values
0 missing
ATS1vnumeric9 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2vnumeric7 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
ATS4pnumeric10 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
ATS6enumeric10 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ATSC2pnumeric10 unique values
0 missing
ATSC3inumeric10 unique values
0 missing
ATSC4pnumeric10 unique values
0 missing
ATSC5pnumeric10 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
Eig01_AEA.ri.numeric9 unique values
0 missing
Eig01_EA.ri.numeric10 unique values
0 missing
Eig03_AEA.ri.numeric10 unique values
0 missing
Eig03_EA.ri.numeric10 unique values
0 missing
Eig04_AEA.ri.numeric10 unique values
0 missing
Eig04_EA.ri.numeric10 unique values
0 missing
Eig05_AEA.ri.numeric10 unique values
0 missing
Eig05_EA.ri.numeric10 unique values
0 missing
Eig06_AEA.ri.numeric7 unique values
0 missing
Eig06_EA.ri.numeric9 unique values
0 missing
Eig07_AEA.ri.numeric7 unique values
0 missing
Eig07_EA.ri.numeric7 unique values
0 missing
Eig09_AEA.ri.numeric10 unique values
0 missing
Eig13_AEA.ri.numeric10 unique values
0 missing
Eig14_AEA.ri.numeric7 unique values
0 missing
Eta_alphanumeric9 unique values
0 missing
Eta_beta_Anumeric8 unique values
0 missing
Eta_Cnumeric10 unique values
0 missing
Eta_C_Anumeric10 unique values
0 missing
Eta_FL_Anumeric9 unique values
0 missing
Eta_Lnumeric10 unique values
0 missing
GATS8mnumeric10 unique values
0 missing
IC4numeric8 unique values
0 missing
IC5numeric8 unique values
0 missing
MATS1inumeric9 unique values
0 missing
MATS1vnumeric8 unique values
0 missing
MATS5enumeric10 unique values
0 missing
MATS5snumeric9 unique values
0 missing
MAXDPnumeric10 unique values
0 missing
Psi_e_0numeric10 unique values
0 missing
Psi_e_1numeric10 unique values
0 missing
Psi_i_0numeric10 unique values
0 missing
Psi_i_1numeric10 unique values
0 missing
RBFnumeric6 unique values
0 missing
SM02_EA.ri.numeric10 unique values
0 missing
SM04_EA.ri.numeric10 unique values
0 missing
SM06_EA.ri.numeric10 unique values
0 missing
SM08_EA.ri.numeric10 unique values
0 missing
SM09_EA.ri.numeric10 unique values
0 missing
SM10_EA.ri.numeric10 unique values
0 missing
SM11_EA.ri.numeric10 unique values
0 missing
SM12_EA.ri.numeric10 unique values
0 missing
SM13_EA.ri.numeric10 unique values
0 missing
SM14_EA.ri.numeric10 unique values
0 missing
SM15_EA.ri.numeric10 unique values
0 missing
SpAD_EA.ri.numeric10 unique values
0 missing
SpDiam_EA.ri.numeric10 unique values
0 missing
SpMAD_EA.ri.numeric8 unique values
0 missing
SpMax1_Bh.e.numeric8 unique values
0 missing
SpMax1_Bh.i.numeric8 unique values
0 missing
SpMax1_Bh.m.numeric9 unique values
0 missing
SpMax1_Bh.p.numeric7 unique values
0 missing
SpMax1_Bh.v.numeric7 unique values
0 missing
SpMax5_Bh.v.numeric9 unique values
0 missing
SpMax7_Bh.e.numeric10 unique values
0 missing
SpMax7_Bh.m.numeric10 unique values
0 missing
SpMax8_Bh.m.numeric7 unique values
0 missing
SpMax_AEA.ri.numeric9 unique values
0 missing
SpMax_EA.ri.numeric10 unique values
0 missing
SpMin3_Bh.e.numeric10 unique values
0 missing
SpMin3_Bh.i.numeric9 unique values
0 missing
SpMin4_Bh.p.numeric10 unique values
0 missing
SpMin4_Bh.v.numeric10 unique values
0 missing
SpMin8_Bh.p.numeric10 unique values
0 missing
Svnumeric9 unique values
0 missing
TIC1numeric10 unique values
0 missing
TIEnumeric10 unique values
0 missing
X0vnumeric10 unique values
0 missing
X1Kupnumeric10 unique values
0 missing
X1Madnumeric10 unique values
0 missing
X1MulPernumeric10 unique values
0 missing
X1Pernumeric10 unique values
0 missing
X1vnumeric10 unique values
0 missing
X2vnumeric10 unique values
0 missing
X3vnumeric10 unique values
0 missing
X4vnumeric10 unique values
0 missing
X5vnumeric10 unique values
0 missing
ATS8pnumeric10 unique values
0 missing
ATS8vnumeric10 unique values
0 missing
ATSC1mnumeric9 unique values
0 missing
ATSC8mnumeric10 unique values
0 missing
GATS2inumeric10 unique values
0 missing
GATS2snumeric10 unique values
0 missing
NssCH2numeric4 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
108
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
107
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
1.5
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
-0.38
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
5.95
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.66
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.07
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.36
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
-0.66
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
9
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.16
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.49
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
0.42
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
-0.18
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.1
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.14
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
8.85
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.4
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
122.77
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
-0.28
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
99.07
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.38
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.32
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.93
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.64
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
0.34
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
7.57
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.98
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.39
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-CHEMBL2389
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2389
0 runs - estimation_procedure: 50 times Clustering
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