Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044

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: CHEMBL1075044 (TID: 102552), and it has 28 rows and 116 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.

118 features

pXC50 (target)numeric20 unique values
0 missing
molecule_id (row identifier)nominal28 unique values
0 missing
ATS2mnumeric26 unique values
0 missing
ATS5mnumeric26 unique values
0 missing
ATS6mnumeric26 unique values
0 missing
Eig01_EA.ed.numeric20 unique values
0 missing
Eig03_AEA.dm.numeric26 unique values
0 missing
Eta_Cnumeric28 unique values
0 missing
Eta_C_Anumeric28 unique values
0 missing
GGI4numeric23 unique values
0 missing
GGI5numeric21 unique values
0 missing
MPC05numeric21 unique values
0 missing
MPC06numeric21 unique values
0 missing
MWC05numeric23 unique values
0 missing
MWC06numeric23 unique values
0 missing
MWC07numeric23 unique values
0 missing
MWC08numeric23 unique values
0 missing
MWC09numeric23 unique values
0 missing
MWC10numeric22 unique values
0 missing
P_VSA_s_3numeric24 unique values
0 missing
SM08_EAnumeric23 unique values
0 missing
SM10_AEA.dm.numeric20 unique values
0 missing
SpAD_EA.ed.numeric23 unique values
0 missing
SpDiam_AEA.ri.numeric27 unique values
0 missing
SpDiam_EA.ed.numeric20 unique values
0 missing
SpMax4_Bh.m.numeric24 unique values
0 missing
SpMax_EA.ed.numeric20 unique values
0 missing
SRW10numeric23 unique values
0 missing
TWCnumeric23 unique values
0 missing
X3solnumeric23 unique values
0 missing
X5solnumeric23 unique values
0 missing
ZM1Madnumeric26 unique values
0 missing
CIC1numeric24 unique values
0 missing
Eig01_AEA.ri.numeric24 unique values
0 missing
SpMax_AEA.ri.numeric24 unique values
0 missing
CIC2numeric25 unique values
0 missing
ATSC6enumeric28 unique values
0 missing
ATSC2enumeric26 unique values
0 missing
GATS8enumeric26 unique values
0 missing
ATSC7mnumeric28 unique values
0 missing
Eig05_AEA.dm.numeric22 unique values
0 missing
nHetnumeric5 unique values
0 missing
ATSC4enumeric26 unique values
0 missing
AACnumeric24 unique values
0 missing
AECCnumeric22 unique values
0 missing
ALOGPnumeric26 unique values
0 missing
ALOGP2numeric26 unique values
0 missing
AMRnumeric26 unique values
0 missing
AMWnumeric23 unique values
0 missing
ARRnumeric18 unique values
0 missing
ATS1enumeric25 unique values
0 missing
ATS1inumeric25 unique values
0 missing
ATS1mnumeric25 unique values
0 missing
ATS1pnumeric25 unique values
0 missing
ATS1snumeric27 unique values
0 missing
ATS1vnumeric26 unique values
0 missing
ATS2enumeric25 unique values
0 missing
ATS2inumeric24 unique values
0 missing
ATS2pnumeric26 unique values
0 missing
ATS2snumeric27 unique values
0 missing
ATS2vnumeric26 unique values
0 missing
ATS3enumeric25 unique values
0 missing
ATS3inumeric23 unique values
0 missing
ATS3mnumeric24 unique values
0 missing
ATS3pnumeric26 unique values
0 missing
ATS3snumeric27 unique values
0 missing
ATS3vnumeric26 unique values
0 missing
ATS4enumeric26 unique values
0 missing
ATS4inumeric25 unique values
0 missing
ATS4mnumeric27 unique values
0 missing
ATS4pnumeric27 unique values
0 missing
ATS4snumeric28 unique values
0 missing
ATS4vnumeric27 unique values
0 missing
ATS5enumeric28 unique values
0 missing
ATS5inumeric26 unique values
0 missing
ATS5pnumeric26 unique values
0 missing
ATS5snumeric28 unique values
0 missing
ATS5vnumeric26 unique values
0 missing
ATS6enumeric27 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATS6pnumeric27 unique values
0 missing
ATS6snumeric27 unique values
0 missing
ATS6vnumeric28 unique values
0 missing
ATS7enumeric28 unique values
0 missing
ATS7inumeric27 unique values
0 missing
ATS7mnumeric27 unique values
0 missing
ATS7pnumeric28 unique values
0 missing
ATS7snumeric28 unique values
0 missing
ATS7vnumeric28 unique values
0 missing
ATS8enumeric27 unique values
0 missing
ATS8inumeric26 unique values
0 missing
ATS8mnumeric28 unique values
0 missing
ATS8pnumeric28 unique values
0 missing
ATS8snumeric28 unique values
0 missing
ATS8vnumeric28 unique values
0 missing
ATSC1enumeric25 unique values
0 missing
ATSC1inumeric25 unique values
0 missing
ATSC1mnumeric26 unique values
0 missing
ATSC1pnumeric26 unique values
0 missing
ATSC1snumeric27 unique values
0 missing
ATSC1vnumeric26 unique values
0 missing
ATSC2inumeric25 unique values
0 missing
ATSC2mnumeric26 unique values
0 missing
ATSC2pnumeric26 unique values
0 missing
ATSC2snumeric28 unique values
0 missing
ATSC2vnumeric25 unique values
0 missing
ATSC3enumeric25 unique values
0 missing
ATSC3inumeric25 unique values
0 missing
ATSC3mnumeric26 unique values
0 missing
ATSC3pnumeric26 unique values
0 missing
ATSC3snumeric28 unique values
0 missing
ATSC3vnumeric26 unique values
0 missing
ATSC4inumeric25 unique values
0 missing
ATSC4mnumeric27 unique values
0 missing
ATSC4pnumeric27 unique values
0 missing
ATSC4snumeric28 unique values
0 missing
ATSC4vnumeric27 unique values
0 missing
ATSC5enumeric28 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
28
Number of instances (rows) of the dataset.
NumberOfFeatures
118
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
117
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
4.21
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.63
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
0.05
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.22
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.83
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
-0.12
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.44
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.36
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
4.42
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.06
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
142.88
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
-0.19
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
99.15
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.34
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.41
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.85
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.08
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.06
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.32
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
31
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.97
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.09
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
3.33
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
-0.29
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
8.98
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.36
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.03
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.27
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-CHEMBL1075044
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075044
0 runs - estimation_procedure: 50 times Clustering
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