Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257

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: CHEMBL1293257 (TID: 103690), and it has 11 rows and 152 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.

154 features

pXC50 (target)numeric9 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
ATSC5enumeric10 unique values
0 missing
ATSC6enumeric11 unique values
0 missing
ATSC8snumeric11 unique values
0 missing
BIC3numeric10 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CIC2numeric11 unique values
0 missing
DELSnumeric11 unique values
0 missing
Eig02_EA.ed.numeric10 unique values
0 missing
Eig05_AEA.dm.numeric11 unique values
0 missing
Eta_F_Anumeric9 unique values
0 missing
GATS8snumeric11 unique values
0 missing
GGI3numeric8 unique values
0 missing
GGI6numeric10 unique values
0 missing
MATS8snumeric11 unique values
0 missing
SaaCHnumeric11 unique values
0 missing
SM08_EA.ed.numeric11 unique values
0 missing
SM09_EA.ed.numeric11 unique values
0 missing
SM10_EA.ed.numeric11 unique values
0 missing
SM11_AEA.dm.numeric10 unique values
0 missing
SM11_EA.ed.numeric11 unique values
0 missing
SM12_EA.ed.numeric11 unique values
0 missing
SM13_EA.ed.numeric11 unique values
0 missing
SM14_AEA.ed.numeric11 unique values
0 missing
SM14_EA.ed.numeric11 unique values
0 missing
SM14_EA.ri.numeric11 unique values
0 missing
SM15_AEA.ed.numeric11 unique values
0 missing
SM15_EA.ed.numeric11 unique values
0 missing
SM15_EA.ri.numeric11 unique values
0 missing
SpDiam_AEA.ri.numeric11 unique values
0 missing
SpDiam_EA.ed.numeric9 unique values
0 missing
SpMAD_AEA.ed.numeric7 unique values
0 missing
TIEnumeric11 unique values
0 missing
ATSC4snumeric11 unique values
0 missing
ATSC5snumeric11 unique values
0 missing
ATSC6snumeric11 unique values
0 missing
MAXDNnumeric11 unique values
0 missing
SdssCnumeric11 unique values
0 missing
SsOHnumeric10 unique values
0 missing
SsssCHnumeric11 unique values
0 missing
CATS2D_08_LLnumeric5 unique values
0 missing
GATS5inumeric11 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
GATS8enumeric11 unique values
0 missing
MATS8mnumeric11 unique values
0 missing
SM07_EA.bo.numeric10 unique values
0 missing
SM08_EA.bo.numeric11 unique values
0 missing
SM09_EA.bo.numeric11 unique values
0 missing
SM10_EA.bo.numeric11 unique values
0 missing
SM11_EA.bo.numeric11 unique values
0 missing
SM12_EA.bo.numeric11 unique values
0 missing
SM13_EA.bo.numeric11 unique values
0 missing
SM13_EA.ri.numeric11 unique values
0 missing
SM14_EA.bo.numeric11 unique values
0 missing
SM15_EAnumeric11 unique values
0 missing
SM15_EA.bo.numeric11 unique values
0 missing
Eig01_AEA.bo.numeric7 unique values
0 missing
Eig01_AEA.ed.numeric8 unique values
0 missing
Eig01_AEA.ri.numeric7 unique values
0 missing
Eig01_EAnumeric7 unique values
0 missing
Eig01_EA.ed.numeric7 unique values
0 missing
Eig01_EA.ri.numeric7 unique values
0 missing
Eig02_AEA.ed.numeric9 unique values
0 missing
Eig02_EA.ri.numeric11 unique values
0 missing
SM09_AEA.bo.numeric7 unique values
0 missing
SM10_AEA.dm.numeric7 unique values
0 missing
SpDiam_AEA.ed.numeric7 unique values
0 missing
SpDiam_EAnumeric7 unique values
0 missing
SpDiam_EA.ri.numeric7 unique values
0 missing
SpMax_AEA.bo.numeric7 unique values
0 missing
SpMax_AEA.ed.numeric8 unique values
0 missing
SpMax_AEA.ri.numeric7 unique values
0 missing
SpMax_EAnumeric7 unique values
0 missing
SpMax_EA.ed.numeric7 unique values
0 missing
SpMax_EA.ri.numeric7 unique values
0 missing
AACnumeric6 unique values
0 missing
AECCnumeric11 unique values
0 missing
ALOGPnumeric6 unique values
0 missing
ALOGP2numeric6 unique values
0 missing
AMRnumeric6 unique values
0 missing
AMWnumeric6 unique values
0 missing
ARRnumeric5 unique values
0 missing
ATS1enumeric6 unique values
0 missing
ATS1inumeric5 unique values
0 missing
ATS1mnumeric6 unique values
0 missing
ATS1pnumeric6 unique values
0 missing
ATS1snumeric7 unique values
0 missing
ATS1vnumeric6 unique values
0 missing
ATS2enumeric6 unique values
0 missing
ATS2inumeric6 unique values
0 missing
ATS2mnumeric6 unique values
0 missing
ATS2pnumeric6 unique values
0 missing
ATS2snumeric9 unique values
0 missing
ATS2vnumeric6 unique values
0 missing
ATS3enumeric9 unique values
0 missing
ATS3inumeric6 unique values
0 missing
ATS3mnumeric9 unique values
0 missing
ATS3pnumeric9 unique values
0 missing
ATS3snumeric11 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
ATS4enumeric11 unique values
0 missing
ATS4inumeric9 unique values
0 missing
ATS4mnumeric11 unique values
0 missing
ATS4pnumeric11 unique values
0 missing
ATS4snumeric11 unique values
0 missing
ATS4vnumeric11 unique values
0 missing
ATS5enumeric11 unique values
0 missing
ATS5inumeric11 unique values
0 missing
ATS5mnumeric11 unique values
0 missing
ATS5pnumeric11 unique values
0 missing
ATS5snumeric11 unique values
0 missing
ATS5vnumeric11 unique values
0 missing
ATS6enumeric11 unique values
0 missing
ATS6inumeric11 unique values
0 missing
ATS6mnumeric11 unique values
0 missing
ATS6pnumeric11 unique values
0 missing
ATS6snumeric11 unique values
0 missing
ATS6vnumeric11 unique values
0 missing
ATS7enumeric10 unique values
0 missing
ATS7inumeric11 unique values
0 missing
ATS7mnumeric9 unique values
0 missing
ATS7pnumeric11 unique values
0 missing
ATS7snumeric11 unique values
0 missing
ATS7vnumeric11 unique values
0 missing
ATS8enumeric11 unique values
0 missing
ATS8inumeric11 unique values
0 missing
ATS8mnumeric11 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATS8vnumeric11 unique values
0 missing
ATSC1enumeric6 unique values
0 missing
ATSC1inumeric6 unique values
0 missing
ATSC1mnumeric6 unique values
0 missing
ATSC1pnumeric6 unique values
0 missing
ATSC1snumeric7 unique values
0 missing
ATSC1vnumeric6 unique values
0 missing
ATSC2enumeric6 unique values
0 missing
ATSC2inumeric6 unique values
0 missing
ATSC2mnumeric6 unique values
0 missing
ATSC2pnumeric6 unique values
0 missing
ATSC2snumeric10 unique values
0 missing
ATSC2vnumeric6 unique values
0 missing
ATSC3enumeric9 unique values
0 missing
ATSC3inumeric6 unique values
0 missing
ATSC3mnumeric9 unique values
0 missing
ATSC3pnumeric9 unique values
0 missing
ATSC3snumeric11 unique values
0 missing
ATSC3vnumeric9 unique values
0 missing
ATSC4inumeric7 unique values
0 missing
ATSC4mnumeric11 unique values
0 missing
ATSC4pnumeric11 unique values
0 missing
ATSC4vnumeric11 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
11
Number of instances (rows) of the dataset.
NumberOfFeatures
154
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
153
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
14
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.94
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
0.5
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.57
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.06
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
0.6
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.44
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.16
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
0.69
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.4
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
105.93
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
-0.76
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
99.35
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
12.13
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.99
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.65
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.18
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.04
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
15.36
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.35
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.23
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
3.64
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
-1.04
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
10.43
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.06
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.22
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293257
0 runs - estimation_procedure: 50 times Clustering
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