Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213

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: CHEMBL4213 (TID: 100681), and it has 20 rows and 112 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.

114 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal20 unique values
0 missing
ATSC4snumeric20 unique values
0 missing
CATS2D_06_ALnumeric12 unique values
0 missing
LLS_02numeric4 unique values
0 missing
MATS2pnumeric17 unique values
0 missing
C.034numeric3 unique values
0 missing
D.Dtr05numeric8 unique values
0 missing
Eig03_AEA.ed.numeric6 unique values
0 missing
Eig03_EA.ed.numeric9 unique values
0 missing
nR05numeric3 unique values
0 missing
PW4numeric10 unique values
0 missing
SM12_AEA.dm.numeric9 unique values
0 missing
SpMin5_Bh.m.numeric15 unique values
0 missing
SpMin5_Bh.s.numeric10 unique values
0 missing
SpMin5_Bh.v.numeric14 unique values
0 missing
SRW05numeric3 unique values
0 missing
SRW07numeric3 unique values
0 missing
SRW09numeric3 unique values
0 missing
ATS1enumeric19 unique values
0 missing
ATS2enumeric20 unique values
0 missing
ATS2inumeric20 unique values
0 missing
ATS2mnumeric20 unique values
0 missing
ATS3enumeric20 unique values
0 missing
ATS3vnumeric20 unique values
0 missing
ATS4enumeric20 unique values
0 missing
ATS4inumeric19 unique values
0 missing
ATS4vnumeric19 unique values
0 missing
ATS5mnumeric19 unique values
0 missing
ATSC1inumeric20 unique values
0 missing
ATSC2snumeric20 unique values
0 missing
ATSC3inumeric20 unique values
0 missing
ATSC4vnumeric20 unique values
0 missing
CATS2D_08_ALnumeric11 unique values
0 missing
Chi0_EA.bo.numeric14 unique values
0 missing
Chi0_EA.ri.numeric20 unique values
0 missing
Chi1_EA.bo.numeric14 unique values
0 missing
Eig08_AEA.dm.numeric11 unique values
0 missing
Eig09_AEA.dm.numeric13 unique values
0 missing
Eig10_AEA.dm.numeric13 unique values
0 missing
Eig11_AEA.bo.numeric13 unique values
0 missing
Eig11_AEA.dm.numeric13 unique values
0 missing
Eig12_AEA.dm.numeric14 unique values
0 missing
Eig13_AEA.dm.numeric12 unique values
0 missing
Eig14_AEA.dm.numeric11 unique values
0 missing
Eta_epsinumeric20 unique values
0 missing
GGI7numeric11 unique values
0 missing
GMTIVnumeric16 unique values
0 missing
MATS1mnumeric14 unique values
0 missing
MATS5snumeric19 unique values
0 missing
MATS8inumeric20 unique values
0 missing
Psi_e_0numeric19 unique values
0 missing
Psi_e_1numeric19 unique values
0 missing
Psi_i_0numeric20 unique values
0 missing
Psi_i_1numeric20 unique values
0 missing
S2Knumeric20 unique values
0 missing
S3Knumeric20 unique values
0 missing
Senumeric20 unique values
0 missing
SMTIVnumeric16 unique values
0 missing
Spnumeric20 unique values
0 missing
SpAD_AEA.bo.numeric14 unique values
0 missing
SpAD_AEA.dm.numeric14 unique values
0 missing
SpAD_AEA.ri.numeric20 unique values
0 missing
SpMax2_Bh.m.numeric14 unique values
0 missing
SpMax8_Bh.m.numeric14 unique values
0 missing
SpMaxA_AEA.bo.numeric10 unique values
0 missing
SpMaxA_EA.bo.numeric12 unique values
0 missing
SpMaxA_EA.ri.numeric14 unique values
0 missing
Svnumeric20 unique values
0 missing
TIC1numeric16 unique values
0 missing
TIC3numeric16 unique values
0 missing
TIC4numeric16 unique values
0 missing
TIC5numeric15 unique values
0 missing
VvdwMGnumeric20 unique values
0 missing
VvdwZAZnumeric20 unique values
0 missing
Vxnumeric20 unique values
0 missing
X1Kupnumeric20 unique values
0 missing
X5solnumeric18 unique values
0 missing
ZM1Madnumeric20 unique values
0 missing
ZM2Madnumeric20 unique values
0 missing
ATS3mnumeric20 unique values
0 missing
ATS4pnumeric19 unique values
0 missing
ATS5pnumeric20 unique values
0 missing
ATS5vnumeric19 unique values
0 missing
ATS6pnumeric19 unique values
0 missing
ATS6vnumeric19 unique values
0 missing
ATS7mnumeric19 unique values
0 missing
ATS8mnumeric20 unique values
0 missing
ATSC2inumeric18 unique values
0 missing
ATSC2mnumeric20 unique values
0 missing
ATSC3mnumeric20 unique values
0 missing
ATSC4inumeric20 unique values
0 missing
ATSC4mnumeric20 unique values
0 missing
ATSC5inumeric20 unique values
0 missing
ATSC5mnumeric20 unique values
0 missing
ATSC5vnumeric20 unique values
0 missing
ATSC6inumeric20 unique values
0 missing
ATSC6mnumeric20 unique values
0 missing
ATSC6vnumeric20 unique values
0 missing
ATSC7inumeric19 unique values
0 missing
ATSC8inumeric20 unique values
0 missing
ATSC8mnumeric20 unique values
0 missing
CATS2D_07_ALnumeric10 unique values
0 missing
Chi1_EA.ri.numeric20 unique values
0 missing
Eta_alphanumeric17 unique values
0 missing
Eta_Cnumeric20 unique values
0 missing
Eta_Lnumeric20 unique values
0 missing
IACnumeric19 unique values
0 missing
MATS5enumeric20 unique values
0 missing
MWnumeric20 unique values
0 missing
S1Knumeric20 unique values
0 missing
SAtotnumeric20 unique values
0 missing
SpMax1_Bh.m.numeric17 unique values
0 missing
TIC0numeric19 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
20
Number of instances (rows) of the dataset.
NumberOfFeatures
114
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
113
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
1.99
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
-0.65
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
610.32
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.38
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.13
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.74
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
-1
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
5.7
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.15
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.07
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
167.16
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
-0.1
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.18
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.97
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
5.01
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.07
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
38560.05
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
-0.52
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
99.12
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
37.83
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.48
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.88
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.36
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
0.14
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
11219.67
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.34
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.74
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-CHEMBL4213
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4213
0 runs - estimation_procedure: 50 times Clustering
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