Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561

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: CHEMBL3561 (TID: 13064), and it has 53 rows and 122 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.

124 features

pXC50 (target)numeric48 unique values
0 missing
molecule_id (row identifier)nominal53 unique values
0 missing
AACnumeric28 unique values
0 missing
AECCnumeric21 unique values
0 missing
ALOGPnumeric34 unique values
0 missing
ALOGP2numeric34 unique values
0 missing
AMRnumeric34 unique values
0 missing
AMWnumeric28 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric32 unique values
0 missing
ATS1inumeric34 unique values
0 missing
ATS1mnumeric34 unique values
0 missing
ATS1pnumeric34 unique values
0 missing
ATS1snumeric34 unique values
0 missing
ATS1vnumeric32 unique values
0 missing
ATS2enumeric35 unique values
0 missing
ATS2inumeric36 unique values
0 missing
ATS2mnumeric36 unique values
0 missing
ATS2pnumeric36 unique values
0 missing
ATS2snumeric36 unique values
0 missing
ATS2vnumeric34 unique values
0 missing
ATS3enumeric35 unique values
0 missing
ATS3inumeric35 unique values
0 missing
ATS3mnumeric36 unique values
0 missing
ATS3pnumeric35 unique values
0 missing
ATS3snumeric35 unique values
0 missing
ATS3vnumeric35 unique values
0 missing
ATS4enumeric36 unique values
0 missing
ATS4inumeric35 unique values
0 missing
ATS4mnumeric36 unique values
0 missing
ATS4pnumeric36 unique values
0 missing
ATS4snumeric35 unique values
0 missing
ATS4vnumeric36 unique values
0 missing
ATS5enumeric36 unique values
0 missing
ATS5inumeric36 unique values
0 missing
ATS5mnumeric36 unique values
0 missing
ATS5pnumeric36 unique values
0 missing
ATS5snumeric35 unique values
0 missing
ATS5vnumeric36 unique values
0 missing
ATS6enumeric25 unique values
0 missing
ATS6inumeric24 unique values
0 missing
ATS6mnumeric25 unique values
0 missing
ATS6pnumeric25 unique values
0 missing
ATS6snumeric25 unique values
0 missing
ATS6vnumeric25 unique values
0 missing
ATS7enumeric16 unique values
0 missing
ATS7inumeric16 unique values
0 missing
ATS7mnumeric16 unique values
0 missing
ATS7pnumeric16 unique values
0 missing
ATS7snumeric15 unique values
0 missing
ATS7vnumeric16 unique values
0 missing
ATS8enumeric10 unique values
0 missing
ATS8inumeric10 unique values
0 missing
ATS8mnumeric10 unique values
0 missing
ATS8pnumeric10 unique values
0 missing
ATS8snumeric10 unique values
0 missing
ATS8vnumeric9 unique values
0 missing
ATSC1enumeric25 unique values
0 missing
ATSC1inumeric31 unique values
0 missing
ATSC1mnumeric34 unique values
0 missing
ATSC1pnumeric33 unique values
0 missing
ATSC1snumeric36 unique values
0 missing
ATSC1vnumeric33 unique values
0 missing
ATSC2enumeric30 unique values
0 missing
ATSC2inumeric34 unique values
0 missing
ATSC2mnumeric36 unique values
0 missing
ATSC2pnumeric36 unique values
0 missing
ATSC2snumeric36 unique values
0 missing
ATSC2vnumeric36 unique values
0 missing
ATSC3enumeric35 unique values
0 missing
ATSC3inumeric36 unique values
0 missing
ATSC3mnumeric36 unique values
0 missing
ATSC3pnumeric36 unique values
0 missing
ATSC3snumeric36 unique values
0 missing
ATSC3vnumeric36 unique values
0 missing
ATSC4enumeric33 unique values
0 missing
ATSC4inumeric36 unique values
0 missing
ATSC4mnumeric36 unique values
0 missing
ATSC4pnumeric36 unique values
0 missing
ATSC4snumeric36 unique values
0 missing
ATSC4vnumeric36 unique values
0 missing
ATSC5enumeric34 unique values
0 missing
ATSC5inumeric34 unique values
0 missing
ATSC5mnumeric36 unique values
0 missing
ATSC5pnumeric36 unique values
0 missing
ATSC5snumeric36 unique values
0 missing
ATSC5vnumeric35 unique values
0 missing
ATSC6enumeric35 unique values
0 missing
ATSC6inumeric34 unique values
0 missing
ATSC6mnumeric36 unique values
0 missing
ATSC6pnumeric35 unique values
0 missing
ATSC6snumeric36 unique values
0 missing
ATSC6vnumeric35 unique values
0 missing
ATSC7enumeric29 unique values
0 missing
ATSC7inumeric28 unique values
0 missing
ATSC7mnumeric34 unique values
0 missing
ATSC7pnumeric33 unique values
0 missing
ATSC7snumeric35 unique values
0 missing
ATSC7vnumeric34 unique values
0 missing
ATSC8enumeric12 unique values
0 missing
ATSC8inumeric11 unique values
0 missing
ATSC8mnumeric12 unique values
0 missing
ATSC8pnumeric12 unique values
0 missing
ATSC8snumeric12 unique values
0 missing
ATSC8vnumeric11 unique values
0 missing
BACnumeric18 unique values
0 missing
BBInumeric15 unique values
0 missing
BIC0numeric25 unique values
0 missing
BIC1numeric33 unique values
0 missing
BIC2numeric29 unique values
0 missing
BIC3numeric26 unique values
0 missing
BIC4numeric24 unique values
0 missing
BIC5numeric29 unique values
0 missing
BIDnumeric26 unique values
0 missing
BLInumeric36 unique values
0 missing
BLTA96numeric29 unique values
0 missing
BLTD48numeric29 unique values
0 missing
BLTF96numeric29 unique values
0 missing
C.numeric22 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric7 unique values
0 missing
C.003numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
53
Number of instances (rows) of the dataset.
NumberOfFeatures
124
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
123
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
39.47
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.33
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
19.49
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
55.85
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
4.23
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
-1.82
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.81
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
4.1
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
6
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
3.16
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
31.17
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.22
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
0.69
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
10.49
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
5.34
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.11
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.18
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.43
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
2.34
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
5.36
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
2.4
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.46
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.36
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
2.17
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.75
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.57
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-CHEMBL3561
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3561
0 runs - estimation_procedure: 50 times Clustering
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