Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384

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: CHEMBL1615384 (TID: 103770), and it has 11 rows and 282 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.

284 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
Eig02_AEA.ri.numeric7 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
Eig02_EAnumeric7 unique values
0 missing
GATS7pnumeric11 unique values
0 missing
Eig02_EA.bo.numeric8 unique values
0 missing
MCDnumeric8 unique values
0 missing
Eig02_EA.dm.numeric4 unique values
0 missing
P_VSA_m_2numeric11 unique values
0 missing
Eig02_EA.ed.numeric6 unique values
0 missing
ATSC3enumeric11 unique values
0 missing
Eig02_EA.ri.numeric5 unique values
0 missing
GATS1snumeric11 unique values
0 missing
Eig03_AEA.bo.numeric9 unique values
0 missing
GATS7inumeric11 unique values
0 missing
Eig03_AEA.dm.numeric9 unique values
0 missing
MATS7inumeric11 unique values
0 missing
Eig03_AEA.ed.numeric9 unique values
0 missing
ATSC1enumeric9 unique values
0 missing
Eig03_AEA.ri.numeric11 unique values
0 missing
BIC4numeric11 unique values
0 missing
Eig03_EAnumeric9 unique values
0 missing
BIC5numeric11 unique values
0 missing
Eig03_EA.bo.numeric7 unique values
0 missing
GNarnumeric8 unique values
0 missing
Eig03_EA.dm.numeric4 unique values
0 missing
X0Anumeric7 unique values
0 missing
Eig03_EA.ed.numeric9 unique values
0 missing
ATSC3snumeric11 unique values
0 missing
Eig03_EA.ri.numeric11 unique values
0 missing
IC1numeric11 unique values
0 missing
Eig04_AEA.bo.numeric8 unique values
0 missing
BIC2numeric9 unique values
0 missing
Eig04_AEA.dm.numeric7 unique values
0 missing
AACnumeric9 unique values
0 missing
Eig04_AEA.ed.numeric8 unique values
0 missing
AECCnumeric9 unique values
0 missing
Eig04_AEA.ri.numeric11 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
Eig04_EAnumeric9 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
Eig04_EA.bo.numeric9 unique values
0 missing
AMRnumeric11 unique values
0 missing
Eig04_EA.dm.numeric3 unique values
0 missing
AMWnumeric9 unique values
0 missing
Eig04_EA.ed.numeric9 unique values
0 missing
ARRnumeric6 unique values
0 missing
Eig04_EA.ri.numeric11 unique values
0 missing
ATS1enumeric9 unique values
0 missing
Eig05_AEA.bo.numeric9 unique values
0 missing
ATS1inumeric9 unique values
0 missing
Eig05_AEA.dm.numeric9 unique values
0 missing
ATS1mnumeric9 unique values
0 missing
Eig05_AEA.ed.numeric9 unique values
0 missing
ATS1pnumeric9 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric9 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS2snumeric11 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric11 unique values
0 missing
ATS3mnumeric11 unique values
0 missing
ATS3pnumeric11 unique values
0 missing
ATS3snumeric11 unique values
0 missing
ATS3vnumeric10 unique values
0 missing
ATS4enumeric11 unique values
0 missing
ATS4inumeric11 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
ATS7enumeric11 unique values
0 missing
ATS7inumeric11 unique values
0 missing
ATS7mnumeric11 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
ATSC1inumeric9 unique values
0 missing
ATSC1mnumeric9 unique values
0 missing
ATSC1pnumeric9 unique values
0 missing
ATSC1snumeric11 unique values
0 missing
ATSC1vnumeric9 unique values
0 missing
ATSC2enumeric11 unique values
0 missing
ATSC2inumeric11 unique values
0 missing
ATSC2mnumeric11 unique values
0 missing
ATSC2pnumeric11 unique values
0 missing
ATSC2snumeric11 unique values
0 missing
ATSC2vnumeric11 unique values
0 missing
ATSC3inumeric11 unique values
0 missing
ATSC3mnumeric11 unique values
0 missing
ATSC3pnumeric11 unique values
0 missing
ATSC3vnumeric11 unique values
0 missing
ATSC4enumeric11 unique values
0 missing
ATSC4inumeric11 unique values
0 missing
ATSC4mnumeric11 unique values
0 missing
ATSC4pnumeric11 unique values
0 missing
ATSC4snumeric11 unique values
0 missing
ATSC4vnumeric11 unique values
0 missing
ATSC5enumeric11 unique values
0 missing
ATSC5inumeric11 unique values
0 missing
ATSC5mnumeric11 unique values
0 missing
ATSC5pnumeric11 unique values
0 missing
ATSC5snumeric11 unique values
0 missing
ATSC5vnumeric11 unique values
0 missing
ATSC6enumeric11 unique values
0 missing
ATSC6inumeric11 unique values
0 missing
ATSC6mnumeric11 unique values
0 missing
ATSC6pnumeric11 unique values
0 missing
ATSC6snumeric11 unique values
0 missing
ATSC6vnumeric11 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
ATSC7inumeric11 unique values
0 missing
ATSC7mnumeric11 unique values
0 missing
ATSC7pnumeric11 unique values
0 missing
ATSC7snumeric11 unique values
0 missing
ATSC7vnumeric11 unique values
0 missing
ATSC8enumeric11 unique values
0 missing
ATSC8inumeric11 unique values
0 missing
ATSC8mnumeric11 unique values
0 missing
ATSC8pnumeric11 unique values
0 missing
ATSC8snumeric11 unique values
0 missing
ATSC8vnumeric11 unique values
0 missing
BACnumeric4 unique values
0 missing
BBInumeric6 unique values
0 missing
BIC0numeric9 unique values
0 missing
BIC1numeric11 unique values
0 missing
BIC3numeric8 unique values
0 missing
BIDnumeric7 unique values
0 missing
BLInumeric10 unique values
0 missing
BLTA96numeric9 unique values
0 missing
BLTD48numeric9 unique values
0 missing
BLTF96numeric9 unique values
0 missing
C.numeric8 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric4 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
C.009numeric2 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric2 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.035numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.041numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
C.044numeric2 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
CATS2D_01_LLnumeric4 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_03_LLnumeric5 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric2 unique values
0 missing
CATS2D_04_LLnumeric5 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric8 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric2 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric2 unique values
0 missing
CATS2D_07_LLnumeric5 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric8 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric2 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric6 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric4 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric9 unique values
0 missing
Chi0_AEA.bo.numeric8 unique values
0 missing
Chi0_AEA.dm.numeric8 unique values
0 missing
Chi0_AEA.ed.numeric8 unique values
0 missing
Chi0_AEA.ri.numeric8 unique values
0 missing
Chi0_EAnumeric8 unique values
0 missing
Chi0_EA.bo.numeric9 unique values
0 missing
Chi0_EA.dm.numeric6 unique values
0 missing
Chi0_EA.ed.numeric9 unique values
0 missing
Chi0_EA.ri.numeric11 unique values
0 missing
Chi1_AEA.bo.numeric9 unique values
0 missing
Chi1_AEA.dm.numeric9 unique values
0 missing
Chi1_AEA.ed.numeric9 unique values
0 missing
Chi1_AEA.ri.numeric9 unique values
0 missing
Chi1_EAnumeric9 unique values
0 missing
Chi1_EA.bo.numeric9 unique values
0 missing
Chi1_EA.dm.numeric6 unique values
0 missing
Chi1_EA.ed.numeric9 unique values
0 missing
Chi1_EA.ri.numeric11 unique values
0 missing
CIC0numeric9 unique values
0 missing
CIC1numeric11 unique values
0 missing
CIC2numeric11 unique values
0 missing
CIC3numeric11 unique values
0 missing
CIC4numeric10 unique values
0 missing
CIC5numeric10 unique values
0 missing
CIDnumeric9 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CSInumeric9 unique values
0 missing
DBInumeric7 unique values
0 missing
D.Dtr03numeric4 unique values
0 missing
D.Dtr04numeric2 unique values
0 missing
D.Dtr05numeric9 unique values
0 missing
D.Dtr06numeric9 unique values
0 missing
D.Dtr09numeric2 unique values
0 missing
DECCnumeric8 unique values
0 missing
DELSnumeric11 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_02numeric2 unique values
0 missing
DLS_04numeric4 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_consnumeric5 unique values
0 missing
Dznumeric9 unique values
0 missing
ECCnumeric9 unique values
0 missing
Eig01_AEA.bo.numeric9 unique values
0 missing
Eig01_AEA.dm.numeric7 unique values
0 missing
Eig01_AEA.ed.numeric9 unique values
0 missing
Eig01_AEA.ri.numeric11 unique values
0 missing
Eig01_EAnumeric8 unique values
0 missing
Eig01_EA.bo.numeric4 unique values
0 missing
Eig01_EA.dm.numeric4 unique values
0 missing
Eig01_EA.ed.numeric9 unique values
0 missing
Eig01_EA.ri.numeric9 unique values
0 missing
Eig02_AEA.bo.numeric6 unique values
0 missing
Eig02_AEA.dm.numeric9 unique values
0 missing
Eig02_AEA.ed.numeric5 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
11
Number of instances (rows) of the dataset.
NumberOfFeatures
284
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
283
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
25.82
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.4
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
0.56
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.76
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.12
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
-2.44
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.3
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
11
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.52
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
1022.18
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
3.46
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
99.65
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.34
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
0.35
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
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.5
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
225.75
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.33
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.47
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
0.84
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
1.81
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
14.8
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.28
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.45
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.15
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-CHEMBL1615384
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1615384
0 runs - estimation_procedure: 50 times Clustering
Define a new task