Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844

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: CHEMBL4844 (TID: 100235), and it has 44 rows and 117 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.

119 features

pXC50 (target)numeric39 unique values
0 missing
molecule_id (row identifier)nominal44 unique values
0 missing
GATS5pnumeric23 unique values
0 missing
C.numeric20 unique values
0 missing
ATS4pnumeric37 unique values
0 missing
ATS5enumeric36 unique values
0 missing
ATS5inumeric39 unique values
0 missing
ATS5pnumeric38 unique values
0 missing
ATS5vnumeric37 unique values
0 missing
ATS6enumeric38 unique values
0 missing
ATS6inumeric39 unique values
0 missing
ATS6pnumeric38 unique values
0 missing
ATS6vnumeric38 unique values
0 missing
ATS7enumeric38 unique values
0 missing
ATS7inumeric36 unique values
0 missing
ATS7pnumeric36 unique values
0 missing
ATS7vnumeric38 unique values
0 missing
ATS8enumeric36 unique values
0 missing
ATS8inumeric36 unique values
0 missing
ATS8vnumeric37 unique values
0 missing
ATSC1mnumeric39 unique values
0 missing
ATSC2mnumeric39 unique values
0 missing
ATSC4pnumeric38 unique values
0 missing
ATSC4vnumeric39 unique values
0 missing
ATSC5inumeric39 unique values
0 missing
ATSC5mnumeric39 unique values
0 missing
ATSC5pnumeric39 unique values
0 missing
ATSC5vnumeric39 unique values
0 missing
ATSC6mnumeric39 unique values
0 missing
ATSC6pnumeric39 unique values
0 missing
ATSC6vnumeric39 unique values
0 missing
ATSC7mnumeric39 unique values
0 missing
ATSC7vnumeric38 unique values
0 missing
ATSC8mnumeric39 unique values
0 missing
C.006numeric8 unique values
0 missing
CATS2D_03_APnumeric4 unique values
0 missing
CATS2D_03_DAnumeric7 unique values
0 missing
CATS2D_05_DLnumeric10 unique values
0 missing
CATS2D_05_PLnumeric4 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
GATS5inumeric27 unique values
0 missing
N.numeric21 unique values
0 missing
NssCH2numeric14 unique values
0 missing
PCDnumeric31 unique values
0 missing
SpMin6_Bh.p.numeric25 unique values
0 missing
X4vnumeric39 unique values
0 missing
AMRnumeric39 unique values
0 missing
ARRnumeric19 unique values
0 missing
ATS1mnumeric33 unique values
0 missing
ATS1pnumeric39 unique values
0 missing
ATS1snumeric37 unique values
0 missing
ATS1vnumeric37 unique values
0 missing
ATS2mnumeric38 unique values
0 missing
ATS2pnumeric38 unique values
0 missing
ATS2snumeric38 unique values
0 missing
ATS2vnumeric36 unique values
0 missing
ATS3mnumeric35 unique values
0 missing
ATS3snumeric38 unique values
0 missing
ATS3vnumeric35 unique values
0 missing
ATS4enumeric38 unique values
0 missing
ATS4inumeric38 unique values
0 missing
ATS4mnumeric36 unique values
0 missing
ATS4snumeric35 unique values
0 missing
ATS5snumeric38 unique values
0 missing
ATS8snumeric35 unique values
0 missing
ATSC2inumeric39 unique values
0 missing
ATSC2pnumeric39 unique values
0 missing
ATSC3inumeric39 unique values
0 missing
ATSC3pnumeric39 unique values
0 missing
ATSC4inumeric38 unique values
0 missing
ATSC4mnumeric39 unique values
0 missing
ATSC5snumeric39 unique values
0 missing
ATSC6enumeric39 unique values
0 missing
ATSC6inumeric39 unique values
0 missing
ATSC6snumeric39 unique values
0 missing
ATSC7enumeric39 unique values
0 missing
ATSC7inumeric38 unique values
0 missing
ATSC7pnumeric39 unique values
0 missing
ATSC7snumeric39 unique values
0 missing
ATSC8inumeric39 unique values
0 missing
ATSC8pnumeric39 unique values
0 missing
ATSC8snumeric39 unique values
0 missing
BACnumeric29 unique values
0 missing
BBInumeric26 unique values
0 missing
BIC0numeric18 unique values
0 missing
BIC1numeric26 unique values
0 missing
BIDnumeric23 unique values
0 missing
CATS2D_06_APnumeric6 unique values
0 missing
CATS2D_08_PLnumeric5 unique values
0 missing
CENTnumeric29 unique values
0 missing
Chi0_AEA.bo.numeric29 unique values
0 missing
Chi0_AEA.dm.numeric29 unique values
0 missing
Chi0_AEA.ed.numeric29 unique values
0 missing
Chi0_AEA.ri.numeric29 unique values
0 missing
Chi0_EAnumeric29 unique values
0 missing
Chi0_EA.bo.numeric33 unique values
0 missing
Chi0_EA.dm.numeric39 unique values
0 missing
Chi0_EA.ed.numeric29 unique values
0 missing
Chi0_EA.ri.numeric35 unique values
0 missing
Chi1_AEA.bo.numeric29 unique values
0 missing
Chi1_AEA.dm.numeric29 unique values
0 missing
Chi1_AEA.ed.numeric29 unique values
0 missing
Chi1_AEA.ri.numeric29 unique values
0 missing
Chi1_EAnumeric29 unique values
0 missing
Chi1_EA.bo.numeric33 unique values
0 missing
Chi1_EA.dm.numeric38 unique values
0 missing
Chi1_EA.ed.numeric29 unique values
0 missing
Chi1_EA.ri.numeric35 unique values
0 missing
CIC1numeric39 unique values
0 missing
CIDnumeric29 unique values
0 missing
DBInumeric26 unique values
0 missing
D.Dtr05numeric29 unique values
0 missing
DELSnumeric39 unique values
0 missing
Dznumeric32 unique values
0 missing
Eta_alphanumeric35 unique values
0 missing
Eta_betaSnumeric27 unique values
0 missing
Eta_Cnumeric39 unique values
0 missing
Eta_C_Anumeric36 unique values
0 missing
Eta_epsinumeric39 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
44
Number of instances (rows) of the dataset.
NumberOfFeatures
119
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
118
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
35.15
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.
Quartile3KurtosisOfNumericAtts
-1.48
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
26389.39
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
61.14
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
99.16
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
-0.76
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.84
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.32
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
5.78
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
13.07
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
13649.53
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.79
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
5.43
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
-0.68
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
302.49
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.16
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.29
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.21
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
2.7
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-1.69
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
0.37
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
7.82
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
134.12
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
0.22
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
1.63
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.98
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-CHEMBL4844
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4844
0 runs - estimation_procedure: 50 times Clustering
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