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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104

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: CHEMBL2104 (TID: 10410), and it has 68 rows and 129 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.

131 features

pXC50 (target)numeric39 unique values
0 missing
molecule_id (row identifier)nominal68 unique values
0 missing
SpMAD_AEA.ed.numeric40 unique values
0 missing
SpMAD_AEA.bo.numeric44 unique values
0 missing
SpMAD_AEA.ri.numeric47 unique values
0 missing
ATS4mnumeric65 unique values
0 missing
ATS3mnumeric63 unique values
0 missing
ATS5mnumeric67 unique values
0 missing
AACnumeric57 unique values
0 missing
AECCnumeric49 unique values
0 missing
ALOGPnumeric66 unique values
0 missing
ALOGP2numeric68 unique values
0 missing
AMRnumeric68 unique values
0 missing
AMWnumeric63 unique values
0 missing
ARRnumeric33 unique values
0 missing
ATS1enumeric64 unique values
0 missing
ATS1inumeric61 unique values
0 missing
ATS1mnumeric60 unique values
0 missing
ATS1pnumeric60 unique values
0 missing
ATS1snumeric65 unique values
0 missing
ATS1vnumeric59 unique values
0 missing
ATS2enumeric64 unique values
0 missing
ATS2inumeric67 unique values
0 missing
ATS2mnumeric64 unique values
0 missing
ATS2pnumeric60 unique values
0 missing
ATS2snumeric67 unique values
0 missing
ATS2vnumeric64 unique values
0 missing
ATS3enumeric65 unique values
0 missing
ATS3inumeric65 unique values
0 missing
ATS3pnumeric62 unique values
0 missing
ATS3snumeric66 unique values
0 missing
ATS3vnumeric65 unique values
0 missing
ATS4enumeric65 unique values
0 missing
ATS4inumeric66 unique values
0 missing
ATS4pnumeric66 unique values
0 missing
ATS4snumeric67 unique values
0 missing
ATS4vnumeric68 unique values
0 missing
ATS5enumeric63 unique values
0 missing
ATS5inumeric65 unique values
0 missing
ATS5pnumeric65 unique values
0 missing
ATS5snumeric66 unique values
0 missing
ATS5vnumeric64 unique values
0 missing
ATS6enumeric66 unique values
0 missing
ATS6inumeric65 unique values
0 missing
ATS6mnumeric66 unique values
0 missing
ATS6pnumeric66 unique values
0 missing
ATS6snumeric65 unique values
0 missing
ATS6vnumeric68 unique values
0 missing
ATS7enumeric66 unique values
0 missing
ATS7inumeric64 unique values
0 missing
ATS7mnumeric66 unique values
0 missing
ATS7pnumeric66 unique values
0 missing
ATS7snumeric66 unique values
0 missing
ATS7vnumeric68 unique values
0 missing
ATS8enumeric61 unique values
0 missing
ATS8inumeric61 unique values
0 missing
ATS8mnumeric62 unique values
0 missing
ATS8pnumeric63 unique values
0 missing
ATS8snumeric62 unique values
0 missing
ATS8vnumeric63 unique values
0 missing
ATSC1enumeric46 unique values
0 missing
ATSC1inumeric61 unique values
0 missing
ATSC1mnumeric64 unique values
0 missing
ATSC1pnumeric64 unique values
0 missing
ATSC1snumeric68 unique values
0 missing
ATSC1vnumeric64 unique values
0 missing
ATSC2enumeric62 unique values
0 missing
ATSC2inumeric62 unique values
0 missing
ATSC2mnumeric68 unique values
0 missing
ATSC2pnumeric68 unique values
0 missing
ATSC2snumeric68 unique values
0 missing
ATSC2vnumeric67 unique values
0 missing
ATSC3enumeric64 unique values
0 missing
ATSC3inumeric63 unique values
0 missing
ATSC3mnumeric68 unique values
0 missing
ATSC3pnumeric68 unique values
0 missing
ATSC3snumeric68 unique values
0 missing
ATSC3vnumeric68 unique values
0 missing
ATSC4enumeric64 unique values
0 missing
ATSC4inumeric66 unique values
0 missing
ATSC4mnumeric67 unique values
0 missing
ATSC4pnumeric68 unique values
0 missing
ATSC4snumeric68 unique values
0 missing
ATSC4vnumeric68 unique values
0 missing
ATSC5enumeric67 unique values
0 missing
ATSC5inumeric67 unique values
0 missing
ATSC5mnumeric68 unique values
0 missing
ATSC5pnumeric67 unique values
0 missing
ATSC5snumeric68 unique values
0 missing
ATSC5vnumeric67 unique values
0 missing
ATSC6enumeric63 unique values
0 missing
ATSC6inumeric65 unique values
0 missing
ATSC6mnumeric68 unique values
0 missing
ATSC6pnumeric67 unique values
0 missing
ATSC6snumeric68 unique values
0 missing
ATSC6vnumeric68 unique values
0 missing
ATSC7enumeric64 unique values
0 missing
ATSC7inumeric66 unique values
0 missing
ATSC7mnumeric68 unique values
0 missing
ATSC7pnumeric68 unique values
0 missing
ATSC7snumeric68 unique values
0 missing
ATSC7vnumeric67 unique values
0 missing
ATSC8enumeric66 unique values
0 missing
ATSC8inumeric64 unique values
0 missing
ATSC8mnumeric68 unique values
0 missing
ATSC8pnumeric67 unique values
0 missing
ATSC8snumeric68 unique values
0 missing
ATSC8vnumeric67 unique values
0 missing
BACnumeric24 unique values
0 missing
BBInumeric30 unique values
0 missing
BIC0numeric53 unique values
0 missing
BIC1numeric58 unique values
0 missing
BIC2numeric59 unique values
0 missing
BIC3numeric60 unique values
0 missing
BIC4numeric54 unique values
0 missing
BIC5numeric55 unique values
0 missing
BIDnumeric38 unique values
0 missing
BLInumeric62 unique values
0 missing
BLTA96numeric55 unique values
0 missing
BLTD48numeric54 unique values
0 missing
BLTF96numeric54 unique values
0 missing
Br.091numeric2 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric47 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric4 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric7 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric5 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
68
Number of instances (rows) of the dataset.
NumberOfFeatures
131
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
130
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
99.24
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.4
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.
PercentageOfSymbolicFeatures
0.76
Percentage of nominal 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
-2.15
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.17
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
8.25
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
1.62
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.33
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
179.27
Maximum 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.
Quartile1MeansOfNumericAtts
1.1
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
5.77
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.62
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
10.19
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.32
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.54
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
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.
Quartile2KurtosisOfNumericAtts
2.86
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
1.93
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.91
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.
MeanSkewnessOfNumericAtts
1.5
Mean skewness among 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.
MeanStdDevOfNumericAtts
9.8
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
1.36
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.55
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
0.01
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
68
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.7
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
6.51
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
94.95
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2104
0 runs - estimation_procedure: 50 times Clustering
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