Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265

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: CHEMBL4265 (TID: 18010), and it has 15 rows and 209 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.

211 features

pXC50 (target)numeric15 unique values
0 missing
molecule_id (row identifier)nominal15 unique values
0 missing
Eig02_EA.dm.numeric9 unique values
0 missing
Eig05_AEA.dm.numeric13 unique values
0 missing
P_VSA_s_2numeric6 unique values
0 missing
Eta_C_Anumeric14 unique values
0 missing
MATS4mnumeric15 unique values
0 missing
AACnumeric12 unique values
0 missing
ATSC1enumeric15 unique values
0 missing
ATSC1snumeric15 unique values
0 missing
ATSC2enumeric15 unique values
0 missing
ATSC6enumeric15 unique values
0 missing
ATSC7enumeric15 unique values
0 missing
BIC0numeric12 unique values
0 missing
GMTIVnumeric11 unique values
0 missing
IC0numeric12 unique values
0 missing
MATS6enumeric13 unique values
0 missing
MATS7enumeric14 unique values
0 missing
Menumeric12 unique values
0 missing
SIC0numeric12 unique values
0 missing
ZM1Kupnumeric15 unique values
0 missing
ZM1MulPernumeric11 unique values
0 missing
ZM1Pernumeric11 unique values
0 missing
ZM1Vnumeric11 unique values
0 missing
ATS8vnumeric11 unique values
0 missing
ATSC2snumeric15 unique values
0 missing
Eig01_AEA.dm.numeric12 unique values
0 missing
Eig01_EA.dm.numeric9 unique values
0 missing
Eig02_AEA.dm.numeric14 unique values
0 missing
Eig07_EA.bo.numeric9 unique values
0 missing
Eig08_AEA.dm.numeric7 unique values
0 missing
Eig09_AEA.dm.numeric14 unique values
0 missing
Eig11_AEA.dm.numeric14 unique values
0 missing
GATS1pnumeric15 unique values
0 missing
SM02_EA.dm.numeric9 unique values
0 missing
SM03_EA.dm.numeric6 unique values
0 missing
SM04_EA.dm.numeric9 unique values
0 missing
SM05_EA.dm.numeric9 unique values
0 missing
SM06_EA.dm.numeric9 unique values
0 missing
SM07_EA.dm.numeric9 unique values
0 missing
SM08_EA.dm.numeric9 unique values
0 missing
SM09_EA.dm.numeric9 unique values
0 missing
SM10_EA.dm.numeric9 unique values
0 missing
SM11_EA.dm.numeric9 unique values
0 missing
SM12_EA.dm.numeric9 unique values
0 missing
SM13_EA.dm.numeric9 unique values
0 missing
SM14_EA.dm.numeric9 unique values
0 missing
SM15_EA.dm.numeric9 unique values
0 missing
SpAD_EA.dm.numeric9 unique values
0 missing
SpDiam_EA.dm.numeric9 unique values
0 missing
SpMAD_EA.dm.numeric14 unique values
0 missing
SpMax5_Bh.m.numeric15 unique values
0 missing
SpMaxA_AEA.bo.numeric9 unique values
0 missing
SpMax_AEA.dm.numeric12 unique values
0 missing
SpMax_EA.dm.numeric9 unique values
0 missing
Eta_Cnumeric15 unique values
0 missing
Eta_Lnumeric15 unique values
0 missing
P_VSA_i_3numeric8 unique values
0 missing
SpMax5_Bh.e.numeric8 unique values
0 missing
SpMax5_Bh.i.numeric11 unique values
0 missing
SpMax8_Bh.i.numeric10 unique values
0 missing
AECCnumeric6 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMRnumeric11 unique values
0 missing
AMWnumeric15 unique values
0 missing
ATS1enumeric15 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric15 unique values
0 missing
ATS1pnumeric15 unique values
0 missing
ATS1snumeric15 unique values
0 missing
ATS1vnumeric15 unique values
0 missing
ATS2enumeric15 unique values
0 missing
ATS2inumeric15 unique values
0 missing
ATS2mnumeric15 unique values
0 missing
ATS2pnumeric15 unique values
0 missing
ATS2snumeric15 unique values
0 missing
ATS2vnumeric15 unique values
0 missing
ATS3enumeric15 unique values
0 missing
ATS3inumeric14 unique values
0 missing
ATS3mnumeric15 unique values
0 missing
ATS3pnumeric14 unique values
0 missing
ATS3snumeric15 unique values
0 missing
ATS3vnumeric14 unique values
0 missing
ATS4enumeric15 unique values
0 missing
ATS4inumeric14 unique values
0 missing
ATS4mnumeric15 unique values
0 missing
ATS4pnumeric15 unique values
0 missing
ATS4snumeric15 unique values
0 missing
ATS4vnumeric15 unique values
0 missing
ATS5enumeric14 unique values
0 missing
ATS5inumeric15 unique values
0 missing
ATS5mnumeric15 unique values
0 missing
ATS5pnumeric15 unique values
0 missing
ATS5snumeric15 unique values
0 missing
ATS5vnumeric14 unique values
0 missing
ATS6enumeric15 unique values
0 missing
ATS6inumeric15 unique values
0 missing
ATS6mnumeric15 unique values
0 missing
ATS6pnumeric14 unique values
0 missing
ATS6snumeric15 unique values
0 missing
ATS6vnumeric15 unique values
0 missing
ATS7enumeric15 unique values
0 missing
ATS7inumeric15 unique values
0 missing
ATS7mnumeric15 unique values
0 missing
ATS7pnumeric15 unique values
0 missing
ATS7snumeric15 unique values
0 missing
ATS7vnumeric14 unique values
0 missing
ATS8enumeric11 unique values
0 missing
ATS8inumeric9 unique values
0 missing
ATS8mnumeric11 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATSC1inumeric15 unique values
0 missing
ATSC1mnumeric15 unique values
0 missing
ATSC1pnumeric15 unique values
0 missing
ATSC1vnumeric15 unique values
0 missing
ATSC2inumeric15 unique values
0 missing
ATSC2mnumeric15 unique values
0 missing
ATSC2pnumeric15 unique values
0 missing
ATSC2vnumeric15 unique values
0 missing
ATSC3enumeric15 unique values
0 missing
ATSC3inumeric14 unique values
0 missing
ATSC3mnumeric15 unique values
0 missing
ATSC3pnumeric15 unique values
0 missing
ATSC3snumeric15 unique values
0 missing
ATSC3vnumeric15 unique values
0 missing
ATSC4enumeric15 unique values
0 missing
ATSC4inumeric15 unique values
0 missing
ATSC4mnumeric15 unique values
0 missing
ATSC4pnumeric15 unique values
0 missing
ATSC4snumeric15 unique values
0 missing
ATSC4vnumeric15 unique values
0 missing
ATSC5enumeric15 unique values
0 missing
ATSC5inumeric15 unique values
0 missing
ATSC5mnumeric15 unique values
0 missing
ATSC5pnumeric15 unique values
0 missing
ATSC5snumeric15 unique values
0 missing
ATSC5vnumeric15 unique values
0 missing
ATSC6inumeric15 unique values
0 missing
ATSC6mnumeric15 unique values
0 missing
ATSC6pnumeric15 unique values
0 missing
ATSC6snumeric15 unique values
0 missing
ATSC6vnumeric15 unique values
0 missing
ATSC7inumeric15 unique values
0 missing
ATSC7mnumeric15 unique values
0 missing
ATSC7pnumeric15 unique values
0 missing
ATSC7snumeric15 unique values
0 missing
ATSC7vnumeric15 unique values
0 missing
ATSC8enumeric15 unique values
0 missing
ATSC8inumeric12 unique values
0 missing
ATSC8mnumeric15 unique values
0 missing
ATSC8pnumeric15 unique values
0 missing
ATSC8snumeric15 unique values
0 missing
ATSC8vnumeric15 unique values
0 missing
BACnumeric6 unique values
0 missing
BBInumeric6 unique values
0 missing
BIC1numeric10 unique values
0 missing
BIC2numeric8 unique values
0 missing
BIC3numeric7 unique values
0 missing
BIC4numeric8 unique values
0 missing
BIC5numeric7 unique values
0 missing
BIDnumeric6 unique values
0 missing
BLInumeric15 unique values
0 missing
BLTA96numeric11 unique values
0 missing
BLTD48numeric11 unique values
0 missing
BLTF96numeric11 unique values
0 missing
C.numeric6 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric4 unique values
0 missing
C.006numeric2 unique values
0 missing
C.009numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
CATS2D_01_LLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric3 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_03_LLnumeric4 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric4 unique values
0 missing
CATS2D_04_DLnumeric2 unique values
0 missing
CATS2D_04_LLnumeric4 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
CATS2D_05_LLnumeric4 unique values
0 missing
CATS2D_06_ALnumeric3 unique values
0 missing
CATS2D_06_DLnumeric2 unique values
0 missing
CATS2D_06_LLnumeric3 unique values
0 missing
CATS2D_07_ALnumeric3 unique values
0 missing
CATS2D_07_LLnumeric2 unique values
0 missing
CATS2D_08_LLnumeric2 unique values
0 missing
CATS2D_09_LLnumeric2 unique values
0 missing
CENTnumeric6 unique values
0 missing
Chi0_AEA.bo.numeric7 unique values
0 missing
Chi0_AEA.dm.numeric7 unique values
0 missing
Chi0_AEA.ed.numeric7 unique values
0 missing
Chi0_AEA.ri.numeric7 unique values
0 missing
Chi0_EAnumeric7 unique values
0 missing
Chi0_EA.bo.numeric9 unique values
0 missing
Chi0_EA.dm.numeric11 unique values
0 missing
Chi0_EA.ed.numeric7 unique values
0 missing
Chi0_EA.ri.numeric12 unique values
0 missing
Chi1_AEA.bo.numeric7 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
15
Number of instances (rows) of the dataset.
NumberOfFeatures
211
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
210
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
14.07
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.08
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
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.42
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
12.88
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
-0.11
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.31
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.41
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
15
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.7
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
5069.2
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
1.77
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
99.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.66
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.46
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.47
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.87
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
0.5
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1705.97
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.7
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.11
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.
MeanKurtosisOfNumericAtts
1.18
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
41.92
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.69
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.04
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.12
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-CHEMBL4265
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4265
0 runs - estimation_procedure: 50 times Clustering
Define a new task