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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371

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: CHEMBL2371 (TID: 11518), and it has 24 rows and 165 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.

167 features

pXC50 (target)numeric22 unique values
0 missing
molecule_id (row identifier)nominal24 unique values
0 missing
GATS5mnumeric23 unique values
0 missing
SpMin4_Bh.m.numeric20 unique values
0 missing
SpMax7_Bh.p.numeric18 unique values
0 missing
SpMax7_Bh.v.numeric21 unique values
0 missing
SpMin8_Bh.v.numeric19 unique values
0 missing
Chi0_EA.ed.numeric21 unique values
0 missing
SpMax7_Bh.e.numeric20 unique values
0 missing
SpMax7_Bh.i.numeric18 unique values
0 missing
X5numeric21 unique values
0 missing
SpMin8_Bh.p.numeric24 unique values
0 missing
AACnumeric21 unique values
0 missing
AECCnumeric21 unique values
0 missing
ALOGPnumeric22 unique values
0 missing
ALOGP2numeric22 unique values
0 missing
AMRnumeric22 unique values
0 missing
AMWnumeric22 unique values
0 missing
ARRnumeric16 unique values
0 missing
ATS1enumeric22 unique values
0 missing
ATS1inumeric22 unique values
0 missing
ATS1mnumeric22 unique values
0 missing
ATS1pnumeric22 unique values
0 missing
ATS1snumeric23 unique values
0 missing
ATS1vnumeric22 unique values
0 missing
ATS2enumeric21 unique values
0 missing
ATS2inumeric22 unique values
0 missing
ATS2mnumeric20 unique values
0 missing
ATS2pnumeric22 unique values
0 missing
ATS2snumeric23 unique values
0 missing
ATS2vnumeric20 unique values
0 missing
ATS3enumeric22 unique values
0 missing
ATS3inumeric23 unique values
0 missing
ATS3mnumeric22 unique values
0 missing
ATS3pnumeric22 unique values
0 missing
ATS3snumeric24 unique values
0 missing
ATS3vnumeric22 unique values
0 missing
ATS4enumeric24 unique values
0 missing
ATS4inumeric21 unique values
0 missing
ATS4mnumeric23 unique values
0 missing
ATS4pnumeric24 unique values
0 missing
ATS4snumeric22 unique values
0 missing
ATS4vnumeric24 unique values
0 missing
ATS5enumeric24 unique values
0 missing
ATS5inumeric24 unique values
0 missing
ATS5mnumeric24 unique values
0 missing
ATS5pnumeric23 unique values
0 missing
ATS5snumeric23 unique values
0 missing
ATS5vnumeric24 unique values
0 missing
ATS6enumeric23 unique values
0 missing
ATS6inumeric24 unique values
0 missing
ATS6mnumeric23 unique values
0 missing
ATS6pnumeric24 unique values
0 missing
ATS6snumeric23 unique values
0 missing
ATS6vnumeric23 unique values
0 missing
ATS7enumeric24 unique values
0 missing
ATS7inumeric24 unique values
0 missing
ATS7mnumeric24 unique values
0 missing
ATS7pnumeric23 unique values
0 missing
ATS7snumeric23 unique values
0 missing
ATS7vnumeric23 unique values
0 missing
ATS8enumeric24 unique values
0 missing
ATS8inumeric24 unique values
0 missing
ATS8mnumeric23 unique values
0 missing
ATS8pnumeric24 unique values
0 missing
ATS8snumeric24 unique values
0 missing
ATS8vnumeric24 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
ATSC1inumeric22 unique values
0 missing
ATSC1mnumeric21 unique values
0 missing
ATSC1pnumeric21 unique values
0 missing
ATSC1snumeric23 unique values
0 missing
ATSC1vnumeric22 unique values
0 missing
ATSC2enumeric22 unique values
0 missing
ATSC2inumeric20 unique values
0 missing
ATSC2mnumeric22 unique values
0 missing
ATSC2pnumeric22 unique values
0 missing
ATSC2snumeric23 unique values
0 missing
ATSC2vnumeric22 unique values
0 missing
ATSC3enumeric23 unique values
0 missing
ATSC3inumeric22 unique values
0 missing
ATSC3mnumeric23 unique values
0 missing
ATSC3pnumeric23 unique values
0 missing
ATSC3snumeric24 unique values
0 missing
ATSC3vnumeric23 unique values
0 missing
ATSC4enumeric24 unique values
0 missing
ATSC4inumeric24 unique values
0 missing
ATSC4mnumeric24 unique values
0 missing
ATSC4pnumeric24 unique values
0 missing
ATSC4snumeric24 unique values
0 missing
ATSC4vnumeric24 unique values
0 missing
ATSC5enumeric24 unique values
0 missing
ATSC5inumeric24 unique values
0 missing
ATSC5mnumeric24 unique values
0 missing
ATSC5pnumeric24 unique values
0 missing
ATSC5snumeric24 unique values
0 missing
ATSC5vnumeric24 unique values
0 missing
ATSC6enumeric22 unique values
0 missing
ATSC6inumeric23 unique values
0 missing
ATSC6mnumeric24 unique values
0 missing
ATSC6pnumeric24 unique values
0 missing
ATSC6snumeric24 unique values
0 missing
ATSC6vnumeric24 unique values
0 missing
ATSC7enumeric22 unique values
0 missing
ATSC7inumeric23 unique values
0 missing
ATSC7mnumeric24 unique values
0 missing
ATSC7pnumeric24 unique values
0 missing
ATSC7snumeric24 unique values
0 missing
ATSC7vnumeric24 unique values
0 missing
ATSC8enumeric24 unique values
0 missing
ATSC8inumeric24 unique values
0 missing
ATSC8mnumeric24 unique values
0 missing
ATSC8pnumeric23 unique values
0 missing
ATSC8snumeric24 unique values
0 missing
ATSC8vnumeric24 unique values
0 missing
BACnumeric10 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric22 unique values
0 missing
BIC1numeric18 unique values
0 missing
BIC2numeric19 unique values
0 missing
BIC3numeric19 unique values
0 missing
BIC4numeric18 unique values
0 missing
BIC5numeric17 unique values
0 missing
BIDnumeric14 unique values
0 missing
BLInumeric21 unique values
0 missing
BLTA96numeric20 unique values
0 missing
BLTD48numeric20 unique values
0 missing
BLTF96numeric20 unique values
0 missing
C.numeric12 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric4 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.013numeric3 unique values
0 missing
C.014numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric5 unique values
0 missing
C.028numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.040numeric2 unique values
0 missing
C.041numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_LLnumeric9 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_03_LLnumeric12 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_LLnumeric11 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric10 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
CATS2D_05_LLnumeric12 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric9 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
24
Number of instances (rows) of the dataset.
NumberOfFeatures
167
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
166
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
24
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.32
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
0.83
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
133.39
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
9
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
99.4
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
-3.22
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.6
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.79
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.9
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
1.46
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
146.08
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.74
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
1.42
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1.48
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
11.47
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.09
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.26
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
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
6.96
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.27
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
0.58
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.07
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.31
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
0.3
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.19
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-CHEMBL2371
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2371
0 runs - estimation_procedure: 50 times Clustering
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