Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058

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: CHEMBL2331058 (TID: 105654), and it has 11 rows and 202 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.

204 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
GATS4vnumeric7 unique values
0 missing
MATS6pnumeric7 unique values
0 missing
MATS8inumeric7 unique values
0 missing
ATS5inumeric7 unique values
0 missing
ATS7inumeric7 unique values
0 missing
GATS4inumeric7 unique values
0 missing
GATS4pnumeric7 unique values
0 missing
GATS6inumeric7 unique values
0 missing
GATS6pnumeric7 unique values
0 missing
MATS5pnumeric7 unique values
0 missing
MATS6snumeric8 unique values
0 missing
GATS5enumeric7 unique values
0 missing
ATS7mnumeric7 unique values
0 missing
ATSC1enumeric7 unique values
0 missing
ATSC8mnumeric7 unique values
0 missing
Eig02_AEA.ed.numeric5 unique values
0 missing
Eig02_EAnumeric5 unique values
0 missing
Eig02_EA.ed.numeric5 unique values
0 missing
Eta_sh_pnumeric6 unique values
0 missing
GATS2mnumeric6 unique values
0 missing
GATS2vnumeric6 unique values
0 missing
GATS3inumeric7 unique values
0 missing
GATS3pnumeric7 unique values
0 missing
GATS7vnumeric6 unique values
0 missing
MATS2mnumeric6 unique values
0 missing
MATS2vnumeric5 unique values
0 missing
MATS6mnumeric6 unique values
0 missing
SM05_EA.ed.numeric5 unique values
0 missing
SM06_EA.ed.numeric7 unique values
0 missing
SM07_EA.ed.numeric5 unique values
0 missing
SM08_EA.ed.numeric6 unique values
0 missing
SM09_EA.ed.numeric5 unique values
0 missing
SM10_AEA.bo.numeric5 unique values
0 missing
SM10_EA.ed.numeric5 unique values
0 missing
SM11_AEA.dm.numeric5 unique values
0 missing
SM11_EA.ed.numeric5 unique values
0 missing
SM12_EA.ed.numeric5 unique values
0 missing
SM13_EA.ed.numeric4 unique values
0 missing
SM14_AEA.ed.numeric5 unique values
0 missing
SM14_EA.ed.numeric4 unique values
0 missing
SM15_AEA.ed.numeric6 unique values
0 missing
SM15_EA.ed.numeric4 unique values
0 missing
SpDiam_AEA.ri.numeric5 unique values
0 missing
SpDiam_EA.ed.numeric5 unique values
0 missing
X5Anumeric6 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
SM13_AEA.ed.numeric5 unique values
0 missing
X3Anumeric4 unique values
0 missing
AACnumeric6 unique values
0 missing
AECCnumeric7 unique values
0 missing
ALOGPnumeric7 unique values
0 missing
ALOGP2numeric7 unique values
0 missing
AMRnumeric7 unique values
0 missing
AMWnumeric6 unique values
0 missing
ATS1enumeric7 unique values
0 missing
ATS1inumeric7 unique values
0 missing
ATS1mnumeric7 unique values
0 missing
ATS1pnumeric7 unique values
0 missing
ATS1snumeric7 unique values
0 missing
ATS1vnumeric7 unique values
0 missing
ATS2enumeric6 unique values
0 missing
ATS2inumeric6 unique values
0 missing
ATS2mnumeric6 unique values
0 missing
ATS2pnumeric6 unique values
0 missing
ATS2snumeric7 unique values
0 missing
ATS2vnumeric6 unique values
0 missing
ATS3enumeric7 unique values
0 missing
ATS3inumeric7 unique values
0 missing
ATS3mnumeric7 unique values
0 missing
ATS3pnumeric7 unique values
0 missing
ATS3snumeric8 unique values
0 missing
ATS3vnumeric7 unique values
0 missing
ATS4enumeric7 unique values
0 missing
ATS4inumeric7 unique values
0 missing
ATS4mnumeric7 unique values
0 missing
ATS4pnumeric7 unique values
0 missing
ATS4snumeric8 unique values
0 missing
ATS4vnumeric7 unique values
0 missing
ATS5enumeric7 unique values
0 missing
ATS5mnumeric7 unique values
0 missing
ATS5pnumeric7 unique values
0 missing
ATS5snumeric8 unique values
0 missing
ATS5vnumeric7 unique values
0 missing
ATS6enumeric7 unique values
0 missing
ATS6inumeric7 unique values
0 missing
ATS6mnumeric6 unique values
0 missing
ATS6pnumeric7 unique values
0 missing
ATS6snumeric8 unique values
0 missing
ATS6vnumeric7 unique values
0 missing
ATS7enumeric7 unique values
0 missing
ATS7pnumeric7 unique values
0 missing
ATS7snumeric8 unique values
0 missing
ATS7vnumeric7 unique values
0 missing
ATS8enumeric7 unique values
0 missing
ATS8inumeric6 unique values
0 missing
ATS8mnumeric7 unique values
0 missing
ATS8pnumeric7 unique values
0 missing
ATS8snumeric8 unique values
0 missing
ATS8vnumeric7 unique values
0 missing
ATSC1inumeric6 unique values
0 missing
ATSC1mnumeric7 unique values
0 missing
ATSC1pnumeric7 unique values
0 missing
ATSC1snumeric7 unique values
0 missing
ATSC1vnumeric7 unique values
0 missing
ATSC2enumeric6 unique values
0 missing
ATSC2inumeric6 unique values
0 missing
ATSC2mnumeric6 unique values
0 missing
ATSC2pnumeric6 unique values
0 missing
ATSC2snumeric8 unique values
0 missing
ATSC2vnumeric6 unique values
0 missing
ATSC3enumeric7 unique values
0 missing
ATSC3inumeric7 unique values
0 missing
ATSC3mnumeric7 unique values
0 missing
ATSC3pnumeric7 unique values
0 missing
ATSC3snumeric8 unique values
0 missing
ATSC3vnumeric7 unique values
0 missing
ATSC4enumeric7 unique values
0 missing
ATSC4inumeric7 unique values
0 missing
ATSC4mnumeric7 unique values
0 missing
ATSC4pnumeric7 unique values
0 missing
ATSC4snumeric8 unique values
0 missing
ATSC4vnumeric7 unique values
0 missing
ATSC5enumeric6 unique values
0 missing
ATSC5inumeric7 unique values
0 missing
ATSC5mnumeric7 unique values
0 missing
ATSC5pnumeric7 unique values
0 missing
ATSC5snumeric8 unique values
0 missing
ATSC5vnumeric7 unique values
0 missing
ATSC6enumeric7 unique values
0 missing
ATSC6inumeric7 unique values
0 missing
ATSC6mnumeric7 unique values
0 missing
ATSC6pnumeric7 unique values
0 missing
ATSC6snumeric8 unique values
0 missing
ATSC6vnumeric7 unique values
0 missing
ATSC7enumeric6 unique values
0 missing
ATSC7inumeric7 unique values
0 missing
ATSC7mnumeric7 unique values
0 missing
ATSC7pnumeric7 unique values
0 missing
ATSC7snumeric8 unique values
0 missing
ATSC7vnumeric7 unique values
0 missing
ATSC8enumeric7 unique values
0 missing
ATSC8inumeric7 unique values
0 missing
ATSC8pnumeric7 unique values
0 missing
ATSC8snumeric8 unique values
0 missing
ATSC8vnumeric7 unique values
0 missing
BACnumeric6 unique values
0 missing
BBInumeric5 unique values
0 missing
BIC0numeric6 unique values
0 missing
BIC1numeric7 unique values
0 missing
BIC2numeric7 unique values
0 missing
BIC3numeric7 unique values
0 missing
BIC4numeric7 unique values
0 missing
BIC5numeric7 unique values
0 missing
BIDnumeric4 unique values
0 missing
BLInumeric7 unique values
0 missing
BLTA96numeric6 unique values
0 missing
BLTD48numeric6 unique values
0 missing
BLTF96numeric6 unique values
0 missing
C.numeric5 unique values
0 missing
C.002numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_LLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric2 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_LLnumeric3 unique values
0 missing
CATS2D_04_ALnumeric2 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
CATS2D_05_LLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric2 unique values
0 missing
CATS2D_06_LLnumeric3 unique values
0 missing
CATS2D_07_ALnumeric2 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_07_LLnumeric3 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric3 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_LLnumeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
11
Number of instances (rows) of the dataset.
NumberOfFeatures
204
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
203
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanKurtosisOfNumericAtts
1.17
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
10.93
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.52
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.05
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.66
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
1.24
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
18.55
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.34
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.98
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
1.37
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
-0.59
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.44
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.1
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
11
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.69
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
122.83
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
2.02
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
99.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
13.96
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.32
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.32
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.92
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
35.48
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.44
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.82
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.88
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331058
0 runs - estimation_procedure: 50 times Clustering
Define a new task