Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270

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: CHEMBL4270 (TID: 12593), and it has 26 rows and 121 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.

123 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal26 unique values
0 missing
ATSC3mnumeric24 unique values
0 missing
Eig01_AEA.ed.numeric17 unique values
0 missing
Eig01_EAnumeric19 unique values
0 missing
SM09_AEA.bo.numeric19 unique values
0 missing
SpDiam_EAnumeric19 unique values
0 missing
SpDiam_EA.ed.numeric20 unique values
0 missing
SpMAD_AEA.bo.numeric20 unique values
0 missing
SpMax_AEA.ed.numeric17 unique values
0 missing
SpMax_EAnumeric19 unique values
0 missing
SpMAD_EAnumeric18 unique values
0 missing
ATSC5pnumeric25 unique values
0 missing
ATSC1mnumeric24 unique values
0 missing
Eta_L_Anumeric23 unique values
0 missing
MATS4pnumeric25 unique values
0 missing
Mvnumeric20 unique values
0 missing
GATS4pnumeric25 unique values
0 missing
Eig07_EA.ri.numeric24 unique values
0 missing
Eig08_EA.ri.numeric24 unique values
0 missing
Eig09_EA.ri.numeric19 unique values
0 missing
P_VSA_MR_5numeric20 unique values
0 missing
SM06_EA.ri.numeric24 unique values
0 missing
SpMAD_EA.ed.numeric22 unique values
0 missing
Eta_FL_Anumeric24 unique values
0 missing
SssNHnumeric24 unique values
0 missing
SpMAD_AEA.ed.numeric20 unique values
0 missing
SpMAD_AEA.ri.numeric18 unique values
0 missing
GATS2mnumeric23 unique values
0 missing
GATS4vnumeric24 unique values
0 missing
AACnumeric21 unique values
0 missing
AECCnumeric22 unique values
0 missing
ALOGPnumeric24 unique values
0 missing
ALOGP2numeric24 unique values
0 missing
AMRnumeric24 unique values
0 missing
AMWnumeric22 unique values
0 missing
ARRnumeric20 unique values
0 missing
ATS1enumeric24 unique values
0 missing
ATS1inumeric24 unique values
0 missing
ATS1mnumeric24 unique values
0 missing
ATS1pnumeric24 unique values
0 missing
ATS1snumeric24 unique values
0 missing
ATS1vnumeric24 unique values
0 missing
ATS2enumeric24 unique values
0 missing
ATS2inumeric24 unique values
0 missing
ATS2mnumeric24 unique values
0 missing
ATS2pnumeric23 unique values
0 missing
ATS2snumeric24 unique values
0 missing
ATS2vnumeric24 unique values
0 missing
ATS3enumeric24 unique values
0 missing
ATS3inumeric24 unique values
0 missing
ATS3mnumeric22 unique values
0 missing
ATS3pnumeric24 unique values
0 missing
ATS3snumeric23 unique values
0 missing
ATS3vnumeric24 unique values
0 missing
ATS4enumeric25 unique values
0 missing
ATS4inumeric24 unique values
0 missing
ATS4mnumeric25 unique values
0 missing
ATS4pnumeric25 unique values
0 missing
ATS4snumeric24 unique values
0 missing
ATS4vnumeric25 unique values
0 missing
ATS5enumeric23 unique values
0 missing
ATS5inumeric25 unique values
0 missing
ATS5mnumeric25 unique values
0 missing
ATS5pnumeric25 unique values
0 missing
ATS5snumeric24 unique values
0 missing
ATS5vnumeric25 unique values
0 missing
ATS6enumeric25 unique values
0 missing
ATS6inumeric25 unique values
0 missing
ATS6mnumeric25 unique values
0 missing
ATS6pnumeric25 unique values
0 missing
ATS6snumeric25 unique values
0 missing
ATS6vnumeric25 unique values
0 missing
ATS7enumeric25 unique values
0 missing
ATS7inumeric25 unique values
0 missing
ATS7mnumeric24 unique values
0 missing
ATS7pnumeric25 unique values
0 missing
ATS7snumeric25 unique values
0 missing
ATS7vnumeric25 unique values
0 missing
ATS8enumeric25 unique values
0 missing
ATS8inumeric25 unique values
0 missing
ATS8mnumeric24 unique values
0 missing
ATS8pnumeric25 unique values
0 missing
ATS8snumeric24 unique values
0 missing
ATS8vnumeric23 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
ATSC1inumeric23 unique values
0 missing
ATSC1pnumeric24 unique values
0 missing
ATSC1snumeric24 unique values
0 missing
ATSC1vnumeric24 unique values
0 missing
ATSC2enumeric24 unique values
0 missing
ATSC2inumeric24 unique values
0 missing
ATSC2mnumeric24 unique values
0 missing
ATSC2pnumeric24 unique values
0 missing
ATSC2snumeric24 unique values
0 missing
ATSC2vnumeric24 unique values
0 missing
ATSC3enumeric24 unique values
0 missing
ATSC3inumeric24 unique values
0 missing
ATSC3pnumeric23 unique values
0 missing
ATSC3snumeric25 unique values
0 missing
ATSC3vnumeric24 unique values
0 missing
ATSC4enumeric25 unique values
0 missing
ATSC4inumeric24 unique values
0 missing
ATSC4mnumeric25 unique values
0 missing
ATSC4pnumeric25 unique values
0 missing
ATSC4snumeric25 unique values
0 missing
ATSC4vnumeric25 unique values
0 missing
ATSC5enumeric25 unique values
0 missing
ATSC5inumeric23 unique values
0 missing
ATSC5mnumeric25 unique values
0 missing
ATSC5snumeric25 unique values
0 missing
ATSC5vnumeric25 unique values
0 missing
ATSC6enumeric25 unique values
0 missing
ATSC6inumeric25 unique values
0 missing
ATSC6mnumeric25 unique values
0 missing
ATSC6pnumeric25 unique values
0 missing
ATSC6snumeric25 unique values
0 missing
ATSC6vnumeric25 unique values
0 missing
ATSC7enumeric25 unique values
0 missing
ATSC7inumeric24 unique values
0 missing
ATSC7mnumeric25 unique values
0 missing
ATSC7pnumeric25 unique values
0 missing
ATSC7snumeric25 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
26
Number of instances (rows) of the dataset.
NumberOfFeatures
123
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
122
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
10.73
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.05
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
3.46
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
234.63
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
8.15
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
99.19
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
-0.91
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.81
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
1.6
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.76
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
3.39
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
170.52
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.55
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
2.25
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
2.36
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
18.1
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.4
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.2
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.35
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
4.73
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.24
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
0.94
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.56
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
10.21
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
0.74
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.54
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.03
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-CHEMBL4270
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4270
0 runs - estimation_procedure: 50 times Clustering
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