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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL3195 (TID: 11597), and it has 45 rows and 115 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.

117 features

pXC50 (target)numeric42 unique values
0 missing
molecule_id (row identifier)nominal45 unique values
0 missing
ATSC1enumeric31 unique values
0 missing
AACnumeric30 unique values
0 missing
AECCnumeric24 unique values
0 missing
ALOGPnumeric35 unique values
0 missing
ALOGP2numeric35 unique values
0 missing
AMRnumeric35 unique values
0 missing
AMWnumeric32 unique values
0 missing
ARRnumeric16 unique values
0 missing
ATS1enumeric31 unique values
0 missing
ATS1inumeric31 unique values
0 missing
ATS1mnumeric31 unique values
0 missing
ATS1pnumeric33 unique values
0 missing
ATS1snumeric36 unique values
0 missing
ATS1vnumeric29 unique values
0 missing
ATS2enumeric32 unique values
0 missing
ATS2inumeric33 unique values
0 missing
ATS2mnumeric34 unique values
0 missing
ATS2pnumeric35 unique values
0 missing
ATS2snumeric37 unique values
0 missing
ATS2vnumeric34 unique values
0 missing
ATS3enumeric34 unique values
0 missing
ATS3inumeric35 unique values
0 missing
ATS3mnumeric36 unique values
0 missing
ATS3pnumeric34 unique values
0 missing
ATS3snumeric39 unique values
0 missing
ATS3vnumeric36 unique values
0 missing
ATS4enumeric37 unique values
0 missing
ATS4inumeric38 unique values
0 missing
ATS4mnumeric35 unique values
0 missing
ATS4pnumeric38 unique values
0 missing
ATS4snumeric37 unique values
0 missing
ATS4vnumeric38 unique values
0 missing
ATS5enumeric38 unique values
0 missing
ATS5inumeric39 unique values
0 missing
ATS5mnumeric40 unique values
0 missing
ATS5pnumeric39 unique values
0 missing
ATS5snumeric38 unique values
0 missing
ATS5vnumeric38 unique values
0 missing
ATS6enumeric38 unique values
0 missing
ATS6inumeric40 unique values
0 missing
ATS6mnumeric37 unique values
0 missing
ATS6pnumeric39 unique values
0 missing
ATS6snumeric38 unique values
0 missing
ATS6vnumeric36 unique values
0 missing
ATS7enumeric40 unique values
0 missing
ATS7inumeric40 unique values
0 missing
ATS7mnumeric37 unique values
0 missing
ATS7pnumeric40 unique values
0 missing
ATS7snumeric39 unique values
0 missing
ATS7vnumeric38 unique values
0 missing
ATS8enumeric38 unique values
0 missing
ATS8inumeric39 unique values
0 missing
ATS8mnumeric39 unique values
0 missing
ATS8pnumeric39 unique values
0 missing
ATS8snumeric39 unique values
0 missing
ATS8vnumeric36 unique values
0 missing
ATSC1inumeric32 unique values
0 missing
ATSC1mnumeric33 unique values
0 missing
ATSC1pnumeric33 unique values
0 missing
ATSC1snumeric36 unique values
0 missing
ATSC1vnumeric33 unique values
0 missing
ATSC2enumeric32 unique values
0 missing
ATSC2inumeric34 unique values
0 missing
ATSC2mnumeric35 unique values
0 missing
ATSC2pnumeric35 unique values
0 missing
ATSC2snumeric39 unique values
0 missing
ATSC2vnumeric35 unique values
0 missing
ATSC3enumeric32 unique values
0 missing
ATSC3inumeric37 unique values
0 missing
ATSC3mnumeric37 unique values
0 missing
ATSC3pnumeric36 unique values
0 missing
ATSC3snumeric40 unique values
0 missing
ATSC3vnumeric37 unique values
0 missing
ATSC4enumeric36 unique values
0 missing
ATSC4inumeric39 unique values
0 missing
ATSC4mnumeric40 unique values
0 missing
ATSC4pnumeric39 unique values
0 missing
ATSC4snumeric40 unique values
0 missing
ATSC4vnumeric39 unique values
0 missing
ATSC5enumeric39 unique values
0 missing
ATSC5inumeric39 unique values
0 missing
ATSC5mnumeric40 unique values
0 missing
ATSC5pnumeric40 unique values
0 missing
ATSC5snumeric40 unique values
0 missing
ATSC5vnumeric40 unique values
0 missing
ATSC6enumeric37 unique values
0 missing
ATSC6inumeric38 unique values
0 missing
ATSC6mnumeric39 unique values
0 missing
ATSC6pnumeric40 unique values
0 missing
ATSC6snumeric39 unique values
0 missing
ATSC6vnumeric40 unique values
0 missing
ATSC7enumeric40 unique values
0 missing
ATSC7inumeric39 unique values
0 missing
ATSC7mnumeric40 unique values
0 missing
ATSC7pnumeric39 unique values
0 missing
ATSC7snumeric40 unique values
0 missing
ATSC7vnumeric40 unique values
0 missing
ATSC8enumeric38 unique values
0 missing
ATSC8inumeric39 unique values
0 missing
ATSC8mnumeric38 unique values
0 missing
ATSC8pnumeric39 unique values
0 missing
ATSC8snumeric39 unique values
0 missing
ATSC8vnumeric39 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric14 unique values
0 missing
BIC0numeric32 unique values
0 missing
BIC1numeric30 unique values
0 missing
BIC2numeric36 unique values
0 missing
BIC3numeric32 unique values
0 missing
BIC4numeric30 unique values
0 missing
BIC5numeric28 unique values
0 missing
BIDnumeric15 unique values
0 missing
BLInumeric34 unique values
0 missing
BLTA96numeric31 unique values
0 missing
BLTD48numeric31 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
45
Number of instances (rows) of the dataset.
NumberOfFeatures
117
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
116
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.46
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
0.18
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
10.42
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.26
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.13
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.36
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
-0.21
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
2.6
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.12
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.57
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.
MeanStdDevOfNumericAtts
3.1
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.07
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.82
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.18
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
16.11
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.5
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
100.02
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
0.49
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
99.15
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
9.38
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.58
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.85
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.23
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.
Quartile3SkewnessOfNumericAtts
0.39
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
66.17
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.71
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.85
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3195
0 runs - estimation_procedure: 50 times Clustering
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