Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571

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: CHEMBL5571 (TID: 101022), and it has 13 rows and 155 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.

157 features

pXC50 (target)numeric9 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
BACnumeric7 unique values
0 missing
GATS8mnumeric13 unique values
0 missing
GNarnumeric9 unique values
0 missing
MATS7snumeric13 unique values
0 missing
SPInumeric11 unique values
0 missing
SpMAD_EA.ri.numeric11 unique values
0 missing
Eig02_EAnumeric6 unique values
0 missing
Eig03_EA.ed.numeric9 unique values
0 missing
GATS7snumeric13 unique values
0 missing
MATS8mnumeric11 unique values
0 missing
SM10_AEA.bo.numeric6 unique values
0 missing
SM12_AEA.dm.numeric9 unique values
0 missing
SM12_EA.ed.numeric8 unique values
0 missing
MATS7mnumeric13 unique values
0 missing
PW4numeric6 unique values
0 missing
MATS4snumeric10 unique values
0 missing
AACnumeric11 unique values
0 missing
AECCnumeric9 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMRnumeric11 unique values
0 missing
AMWnumeric11 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS1pnumeric11 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric11 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric11 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3pnumeric11 unique values
0 missing
ATS3snumeric12 unique values
0 missing
ATS3vnumeric11 unique values
0 missing
ATS4enumeric11 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS4mnumeric11 unique values
0 missing
ATS4pnumeric11 unique values
0 missing
ATS4snumeric12 unique values
0 missing
ATS4vnumeric11 unique values
0 missing
ATS5enumeric13 unique values
0 missing
ATS5inumeric11 unique values
0 missing
ATS5mnumeric12 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5snumeric13 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6enumeric13 unique values
0 missing
ATS6inumeric13 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric13 unique values
0 missing
ATS6snumeric13 unique values
0 missing
ATS6vnumeric13 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7inumeric13 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS7pnumeric12 unique values
0 missing
ATS7snumeric11 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8enumeric13 unique values
0 missing
ATS8inumeric13 unique values
0 missing
ATS8mnumeric12 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric12 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC1enumeric11 unique values
0 missing
ATSC1inumeric11 unique values
0 missing
ATSC1mnumeric11 unique values
0 missing
ATSC1pnumeric11 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC1vnumeric11 unique values
0 missing
ATSC2enumeric11 unique values
0 missing
ATSC2inumeric11 unique values
0 missing
ATSC2mnumeric11 unique values
0 missing
ATSC2pnumeric11 unique values
0 missing
ATSC2snumeric11 unique values
0 missing
ATSC2vnumeric11 unique values
0 missing
ATSC3enumeric11 unique values
0 missing
ATSC3inumeric11 unique values
0 missing
ATSC3mnumeric11 unique values
0 missing
ATSC3pnumeric11 unique values
0 missing
ATSC3snumeric13 unique values
0 missing
ATSC3vnumeric11 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
ATSC4inumeric11 unique values
0 missing
ATSC4mnumeric11 unique values
0 missing
ATSC4pnumeric11 unique values
0 missing
ATSC4snumeric13 unique values
0 missing
ATSC4vnumeric11 unique values
0 missing
ATSC5enumeric13 unique values
0 missing
ATSC5inumeric11 unique values
0 missing
ATSC5mnumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC5snumeric13 unique values
0 missing
ATSC5vnumeric13 unique values
0 missing
ATSC6enumeric13 unique values
0 missing
ATSC6inumeric13 unique values
0 missing
ATSC6mnumeric13 unique values
0 missing
ATSC6pnumeric13 unique values
0 missing
ATSC6snumeric13 unique values
0 missing
ATSC6vnumeric13 unique values
0 missing
ATSC7enumeric12 unique values
0 missing
ATSC7inumeric12 unique values
0 missing
ATSC7mnumeric13 unique values
0 missing
ATSC7pnumeric13 unique values
0 missing
ATSC7snumeric13 unique values
0 missing
ATSC7vnumeric13 unique values
0 missing
ATSC8enumeric13 unique values
0 missing
ATSC8inumeric13 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
ATSC8pnumeric13 unique values
0 missing
ATSC8snumeric13 unique values
0 missing
ATSC8vnumeric13 unique values
0 missing
BBInumeric8 unique values
0 missing
BIC0numeric9 unique values
0 missing
BIC1numeric11 unique values
0 missing
BIC2numeric10 unique values
0 missing
BIC3numeric9 unique values
0 missing
BIC4numeric9 unique values
0 missing
BIC5numeric9 unique values
0 missing
BIDnumeric7 unique values
0 missing
BLInumeric10 unique values
0 missing
BLTA96numeric11 unique values
0 missing
BLTD48numeric10 unique values
0 missing
BLTF96numeric10 unique values
0 missing
C.numeric10 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric3 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_LLnumeric5 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_03_LLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric4 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
13
Number of instances (rows) of the dataset.
NumberOfFeatures
157
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
156
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
2
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
1.81
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
12.78
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.23
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.06
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.65
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
-0.42
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
12.08
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.93
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.62
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
1.43
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
0.6
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.06
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
13
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-6.85
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
156.9
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
2.39
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
99.36
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
16.25
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.9
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.64
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.61
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.29
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
33.57
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
1.23
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-CHEMBL5571
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5571
0 runs - estimation_procedure: 50 times Clustering
Define a new task