Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280

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: CHEMBL5280 (TID: 20013), and it has 12 rows and 146 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.

148 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
GATS3mnumeric9 unique values
0 missing
GATS4enumeric11 unique values
0 missing
GATS4snumeric11 unique values
0 missing
GATS6enumeric11 unique values
0 missing
GATS6mnumeric10 unique values
0 missing
GATS6snumeric11 unique values
0 missing
GATS8enumeric9 unique values
0 missing
GATS8mnumeric9 unique values
0 missing
GATS8snumeric11 unique values
0 missing
GATS8vnumeric9 unique values
0 missing
JGI6numeric7 unique values
0 missing
MATS2inumeric11 unique values
0 missing
MATS6mnumeric10 unique values
0 missing
MATS8enumeric9 unique values
0 missing
MATS8snumeric11 unique values
0 missing
MATS8vnumeric9 unique values
0 missing
MATS6snumeric10 unique values
0 missing
Eig15_AEA.bo.numeric7 unique values
0 missing
Eig15_AEA.dm.numeric9 unique values
0 missing
Eig15_AEA.ri.numeric9 unique values
0 missing
Eig15_EAnumeric7 unique values
0 missing
Eig15_EA.bo.numeric7 unique values
0 missing
Eig15_EA.ed.numeric9 unique values
0 missing
Eig15_EA.ri.numeric9 unique values
0 missing
MATS7inumeric9 unique values
0 missing
MATS8mnumeric9 unique values
0 missing
SM09_AEA.dm.numeric7 unique values
0 missing
SM10_AEA.ri.numeric9 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
AACnumeric6 unique values
0 missing
AECCnumeric11 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMRnumeric11 unique values
0 missing
AMWnumeric6 unique values
0 missing
ATS1enumeric6 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
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS2snumeric11 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric11 unique values
0 missing
ATS3mnumeric11 unique values
0 missing
ATS3pnumeric11 unique values
0 missing
ATS3snumeric11 unique values
0 missing
ATS3vnumeric6 unique values
0 missing
ATS4enumeric11 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS4mnumeric11 unique values
0 missing
ATS4pnumeric11 unique values
0 missing
ATS4snumeric11 unique values
0 missing
ATS4vnumeric11 unique values
0 missing
ATS5enumeric11 unique values
0 missing
ATS5inumeric11 unique values
0 missing
ATS5mnumeric11 unique values
0 missing
ATS5pnumeric11 unique values
0 missing
ATS5snumeric11 unique values
0 missing
ATS5vnumeric11 unique values
0 missing
ATS6enumeric11 unique values
0 missing
ATS6inumeric11 unique values
0 missing
ATS6mnumeric11 unique values
0 missing
ATS6pnumeric11 unique values
0 missing
ATS6snumeric11 unique values
0 missing
ATS6vnumeric11 unique values
0 missing
ATS7enumeric8 unique values
0 missing
ATS7inumeric9 unique values
0 missing
ATS7mnumeric9 unique values
0 missing
ATS7pnumeric9 unique values
0 missing
ATS7snumeric11 unique values
0 missing
ATS7vnumeric9 unique values
0 missing
ATS8enumeric9 unique values
0 missing
ATS8inumeric9 unique values
0 missing
ATS8mnumeric9 unique values
0 missing
ATS8pnumeric9 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATS8vnumeric9 unique values
0 missing
ATSC1enumeric11 unique values
0 missing
ATSC1inumeric11 unique values
0 missing
ATSC1mnumeric11 unique values
0 missing
ATSC1pnumeric11 unique values
0 missing
ATSC1snumeric11 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
ATSC3inumeric10 unique values
0 missing
ATSC3mnumeric11 unique values
0 missing
ATSC3pnumeric11 unique values
0 missing
ATSC3snumeric11 unique values
0 missing
ATSC3vnumeric11 unique values
0 missing
ATSC4enumeric11 unique values
0 missing
ATSC4inumeric11 unique values
0 missing
ATSC4mnumeric11 unique values
0 missing
ATSC4pnumeric11 unique values
0 missing
ATSC4snumeric11 unique values
0 missing
ATSC4vnumeric11 unique values
0 missing
ATSC5enumeric9 unique values
0 missing
ATSC5inumeric11 unique values
0 missing
ATSC5mnumeric11 unique values
0 missing
ATSC5pnumeric11 unique values
0 missing
ATSC5snumeric11 unique values
0 missing
ATSC5vnumeric11 unique values
0 missing
ATSC6enumeric11 unique values
0 missing
ATSC6inumeric11 unique values
0 missing
ATSC6mnumeric11 unique values
0 missing
ATSC6pnumeric11 unique values
0 missing
ATSC6snumeric11 unique values
0 missing
ATSC6vnumeric11 unique values
0 missing
ATSC7enumeric9 unique values
0 missing
ATSC7inumeric8 unique values
0 missing
ATSC7mnumeric9 unique values
0 missing
ATSC7pnumeric9 unique values
0 missing
ATSC7snumeric11 unique values
0 missing
ATSC7vnumeric9 unique values
0 missing
ATSC8enumeric9 unique values
0 missing
ATSC8inumeric9 unique values
0 missing
ATSC8mnumeric9 unique values
0 missing
ATSC8pnumeric9 unique values
0 missing
ATSC8snumeric11 unique values
0 missing
ATSC8vnumeric9 unique values
0 missing
BACnumeric6 unique values
0 missing
BBInumeric6 unique values
0 missing
BIC0numeric6 unique values
0 missing
BIC1numeric11 unique values
0 missing
BIC2numeric11 unique values
0 missing
BIC3numeric10 unique values
0 missing
BIC4numeric8 unique values
0 missing
BIC5numeric10 unique values
0 missing
BIDnumeric7 unique values
0 missing
BLInumeric11 unique values
0 missing
BLTA96numeric6 unique values
0 missing
BLTD48numeric6 unique values
0 missing
BLTF96numeric6 unique values
0 missing
C.numeric6 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric9 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
148
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
147
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
1.7
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
-0.08
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
15.7
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.01
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.07
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
0.73
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
-0.12
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
7.83
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.14
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.19
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.18
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
-0.45
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
12.33
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.46
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.22
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.81
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
-0.54
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.13
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.41
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
2.64
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.26
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
117.68
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
0.83
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
99.32
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.37
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.06
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.68
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5280
0 runs - estimation_procedure: 50 times Clustering
Define a new task