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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL1075021 (TID: 102971), and it has 35 rows and 118 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.

120 features

pXC50 (target)numeric35 unique values
0 missing
molecule_id (row identifier)nominal35 unique values
0 missing
Eta_F_Anumeric35 unique values
0 missing
MAXDNnumeric30 unique values
0 missing
MATS1enumeric23 unique values
0 missing
AACnumeric26 unique values
0 missing
AECCnumeric26 unique values
0 missing
ALOGPnumeric35 unique values
0 missing
ALOGP2numeric35 unique values
0 missing
AMRnumeric35 unique values
0 missing
AMWnumeric26 unique values
0 missing
ARRnumeric12 unique values
0 missing
ATS1enumeric29 unique values
0 missing
ATS1inumeric29 unique values
0 missing
ATS1mnumeric29 unique values
0 missing
ATS1pnumeric27 unique values
0 missing
ATS1snumeric35 unique values
0 missing
ATS1vnumeric27 unique values
0 missing
ATS2enumeric29 unique values
0 missing
ATS2inumeric33 unique values
0 missing
ATS2mnumeric34 unique values
0 missing
ATS2pnumeric33 unique values
0 missing
ATS2snumeric33 unique values
0 missing
ATS2vnumeric31 unique values
0 missing
ATS3enumeric34 unique values
0 missing
ATS3inumeric33 unique values
0 missing
ATS3mnumeric34 unique values
0 missing
ATS3pnumeric34 unique values
0 missing
ATS3snumeric33 unique values
0 missing
ATS3vnumeric29 unique values
0 missing
ATS4enumeric34 unique values
0 missing
ATS4inumeric32 unique values
0 missing
ATS4mnumeric35 unique values
0 missing
ATS4pnumeric34 unique values
0 missing
ATS4snumeric34 unique values
0 missing
ATS4vnumeric33 unique values
0 missing
ATS5enumeric34 unique values
0 missing
ATS5inumeric34 unique values
0 missing
ATS5mnumeric33 unique values
0 missing
ATS5pnumeric34 unique values
0 missing
ATS5snumeric35 unique values
0 missing
ATS5vnumeric32 unique values
0 missing
ATS6enumeric32 unique values
0 missing
ATS6inumeric33 unique values
0 missing
ATS6mnumeric32 unique values
0 missing
ATS6pnumeric34 unique values
0 missing
ATS6snumeric35 unique values
0 missing
ATS6vnumeric34 unique values
0 missing
ATS7enumeric32 unique values
0 missing
ATS7inumeric33 unique values
0 missing
ATS7mnumeric34 unique values
0 missing
ATS7pnumeric33 unique values
0 missing
ATS7snumeric35 unique values
0 missing
ATS7vnumeric34 unique values
0 missing
ATS8enumeric34 unique values
0 missing
ATS8inumeric34 unique values
0 missing
ATS8mnumeric35 unique values
0 missing
ATS8pnumeric34 unique values
0 missing
ATS8snumeric34 unique values
0 missing
ATS8vnumeric35 unique values
0 missing
ATSC1enumeric24 unique values
0 missing
ATSC1inumeric28 unique values
0 missing
ATSC1mnumeric29 unique values
0 missing
ATSC1pnumeric29 unique values
0 missing
ATSC1snumeric34 unique values
0 missing
ATSC1vnumeric29 unique values
0 missing
ATSC2enumeric33 unique values
0 missing
ATSC2inumeric33 unique values
0 missing
ATSC2mnumeric35 unique values
0 missing
ATSC2pnumeric34 unique values
0 missing
ATSC2snumeric35 unique values
0 missing
ATSC2vnumeric34 unique values
0 missing
ATSC3enumeric34 unique values
0 missing
ATSC3inumeric35 unique values
0 missing
ATSC3mnumeric35 unique values
0 missing
ATSC3pnumeric35 unique values
0 missing
ATSC3snumeric35 unique values
0 missing
ATSC3vnumeric35 unique values
0 missing
ATSC4enumeric35 unique values
0 missing
ATSC4inumeric34 unique values
0 missing
ATSC4mnumeric35 unique values
0 missing
ATSC4pnumeric35 unique values
0 missing
ATSC4snumeric35 unique values
0 missing
ATSC4vnumeric35 unique values
0 missing
ATSC5enumeric33 unique values
0 missing
ATSC5inumeric34 unique values
0 missing
ATSC5mnumeric35 unique values
0 missing
ATSC5pnumeric34 unique values
0 missing
ATSC5snumeric35 unique values
0 missing
ATSC5vnumeric35 unique values
0 missing
ATSC6enumeric34 unique values
0 missing
ATSC6inumeric34 unique values
0 missing
ATSC6mnumeric35 unique values
0 missing
ATSC6pnumeric35 unique values
0 missing
ATSC6snumeric35 unique values
0 missing
ATSC6vnumeric35 unique values
0 missing
ATSC7enumeric34 unique values
0 missing
ATSC7inumeric35 unique values
0 missing
ATSC7mnumeric35 unique values
0 missing
ATSC7pnumeric35 unique values
0 missing
ATSC7snumeric35 unique values
0 missing
ATSC7vnumeric35 unique values
0 missing
ATSC8enumeric33 unique values
0 missing
ATSC8inumeric35 unique values
0 missing
ATSC8mnumeric35 unique values
0 missing
ATSC8pnumeric35 unique values
0 missing
ATSC8snumeric35 unique values
0 missing
ATSC8vnumeric35 unique values
0 missing
BACnumeric17 unique values
0 missing
BBInumeric14 unique values
0 missing
BIC0numeric22 unique values
0 missing
BIC1numeric26 unique values
0 missing
BIC2numeric24 unique values
0 missing
BIC3numeric26 unique values
0 missing
BIC4numeric27 unique values
0 missing
BIC5numeric27 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric29 unique values
0 missing
BLTA96numeric25 unique values
0 missing
BLTD48numeric24 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
35
Number of instances (rows) of the dataset.
NumberOfFeatures
120
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
119
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
99.17
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.83
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
4.87
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.25
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.
Quartile1SkewnessOfNumericAtts
1.68
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.13
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
7.88
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.55
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
2.39
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.22
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
12.5
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
7.93
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
3
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.88
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.55
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
9.69
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
3.43
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
25.15
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
110.31
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
4.68
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
70.15
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
9.07
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
2.3
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
3.96
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.23
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.91
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.81
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075021
0 runs - estimation_procedure: 50 times Clustering
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