Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964

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: CHEMBL3964 (TID: 11943), and it has 11 rows and 265 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.

267 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
Eig01_EA.ed.numeric4 unique values
0 missing
ATS4pnumeric7 unique values
0 missing
Eig01_EA.ri.numeric5 unique values
0 missing
ATS5inumeric7 unique values
0 missing
Eig02_AEA.bo.numeric4 unique values
0 missing
ATS5pnumeric5 unique values
0 missing
Eig02_AEA.dm.numeric5 unique values
0 missing
ATS5vnumeric7 unique values
0 missing
Eig02_AEA.ed.numeric4 unique values
0 missing
ATS6enumeric7 unique values
0 missing
Eig02_AEA.ri.numeric5 unique values
0 missing
ATS6inumeric7 unique values
0 missing
Eig02_EAnumeric5 unique values
0 missing
ATS6pnumeric7 unique values
0 missing
Eig02_EA.bo.numeric4 unique values
0 missing
ATS6snumeric7 unique values
0 missing
Eig02_EA.dm.numeric3 unique values
0 missing
ATS6vnumeric7 unique values
0 missing
Eig02_EA.ed.numeric5 unique values
0 missing
ATS7inumeric7 unique values
0 missing
ATS7pnumeric7 unique values
0 missing
ATS8snumeric7 unique values
0 missing
ATSC5inumeric7 unique values
0 missing
ATSC5pnumeric7 unique values
0 missing
ATSC5vnumeric7 unique values
0 missing
ATSC6inumeric7 unique values
0 missing
ATSC6mnumeric7 unique values
0 missing
ATSC6pnumeric7 unique values
0 missing
ATSC6vnumeric7 unique values
0 missing
ATSC7inumeric7 unique values
0 missing
ATSC7pnumeric7 unique values
0 missing
ATSC7vnumeric7 unique values
0 missing
ATSC8snumeric7 unique values
0 missing
GGI4numeric7 unique values
0 missing
GGI9numeric7 unique values
0 missing
JGI3numeric5 unique values
0 missing
JGI6numeric4 unique values
0 missing
MPC07numeric7 unique values
0 missing
MPC08numeric7 unique values
0 missing
MPC10numeric7 unique values
0 missing
SdOnumeric7 unique values
0 missing
SM06_EA.ed.numeric7 unique values
0 missing
SM07_EA.ed.numeric7 unique values
0 missing
SM08_EA.ed.numeric7 unique values
0 missing
SM09_EA.ed.numeric7 unique values
0 missing
SM11_EA.ed.numeric6 unique values
0 missing
SM13_AEA.ed.numeric7 unique values
0 missing
SM14_AEA.ed.numeric6 unique values
0 missing
SM15_AEA.ed.numeric7 unique values
0 missing
SpMax1_Bh.e.numeric6 unique values
0 missing
SpMax1_Bh.m.numeric7 unique values
0 missing
SpMin7_Bh.v.numeric5 unique values
0 missing
X3vnumeric7 unique values
0 missing
X4vnumeric7 unique values
0 missing
AACnumeric5 unique values
0 missing
AECCnumeric7 unique values
0 missing
ALOGPnumeric7 unique values
0 missing
ALOGP2numeric7 unique values
0 missing
AMRnumeric7 unique values
0 missing
AMWnumeric5 unique values
0 missing
ARRnumeric5 unique values
0 missing
ATS1enumeric5 unique values
0 missing
ATS1inumeric5 unique values
0 missing
ATS1mnumeric5 unique values
0 missing
ATS1pnumeric5 unique values
0 missing
ATS1snumeric7 unique values
0 missing
ATS1vnumeric5 unique values
0 missing
ATS2enumeric5 unique values
0 missing
ATS2inumeric5 unique values
0 missing
ATS2mnumeric7 unique values
0 missing
ATS2pnumeric7 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
ATS3snumeric7 unique values
0 missing
ATS3vnumeric6 unique values
0 missing
ATS4enumeric7 unique values
0 missing
ATS4inumeric7 unique values
0 missing
ATS4mnumeric7 unique values
0 missing
ATS4snumeric6 unique values
0 missing
ATS4vnumeric7 unique values
0 missing
ATS5enumeric7 unique values
0 missing
ATS5mnumeric7 unique values
0 missing
ATS5snumeric7 unique values
0 missing
ATS6mnumeric7 unique values
0 missing
ATS7enumeric7 unique values
0 missing
ATS7mnumeric7 unique values
0 missing
ATS7snumeric7 unique values
0 missing
ATS7vnumeric7 unique values
0 missing
ATS8enumeric7 unique values
0 missing
ATS8inumeric7 unique values
0 missing
ATS8mnumeric7 unique values
0 missing
ATS8pnumeric6 unique values
0 missing
ATS8vnumeric7 unique values
0 missing
ATSC1enumeric4 unique values
0 missing
ATSC1inumeric5 unique values
0 missing
ATSC1mnumeric5 unique values
0 missing
ATSC1pnumeric5 unique values
0 missing
ATSC1snumeric7 unique values
0 missing
ATSC1vnumeric5 unique values
0 missing
ATSC2enumeric7 unique values
0 missing
ATSC2inumeric7 unique values
0 missing
ATSC2mnumeric7 unique values
0 missing
ATSC2pnumeric7 unique values
0 missing
ATSC2snumeric7 unique values
0 missing
ATSC2vnumeric7 unique values
0 missing
ATSC3enumeric7 unique values
0 missing
ATSC3inumeric6 unique values
0 missing
ATSC3mnumeric7 unique values
0 missing
ATSC3pnumeric7 unique values
0 missing
ATSC3snumeric7 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
ATSC4snumeric7 unique values
0 missing
ATSC4vnumeric7 unique values
0 missing
ATSC5enumeric7 unique values
0 missing
ATSC5mnumeric7 unique values
0 missing
ATSC5snumeric7 unique values
0 missing
ATSC6enumeric7 unique values
0 missing
ATSC6snumeric7 unique values
0 missing
ATSC7enumeric7 unique values
0 missing
ATSC7mnumeric7 unique values
0 missing
ATSC7snumeric7 unique values
0 missing
ATSC8enumeric7 unique values
0 missing
ATSC8inumeric7 unique values
0 missing
ATSC8mnumeric7 unique values
0 missing
ATSC8pnumeric7 unique values
0 missing
ATSC8vnumeric7 unique values
0 missing
BACnumeric4 unique values
0 missing
BBInumeric6 unique values
0 missing
BIC0numeric5 unique values
0 missing
BIC1numeric7 unique values
0 missing
BIC2numeric6 unique values
0 missing
BIC3numeric7 unique values
0 missing
BIC4numeric6 unique values
0 missing
BIC5numeric6 unique values
0 missing
BIDnumeric5 unique values
0 missing
BLInumeric7 unique values
0 missing
BLTA96numeric5 unique values
0 missing
BLTD48numeric5 unique values
0 missing
BLTF96numeric5 unique values
0 missing
C.numeric5 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric4 unique values
0 missing
C.004numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric3 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric4 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric7 unique values
0 missing
CATS2D_02_NLnumeric2 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_LLnumeric6 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric4 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric2 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_05_ALnumeric5 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric5 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_06_LLnumeric6 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric2 unique values
0 missing
CATS2D_07_LLnumeric5 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric4 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric7 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CENTnumeric7 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.numeric7 unique values
0 missing
Chi0_EA.dm.numeric4 unique values
0 missing
Chi0_EA.ed.numeric7 unique values
0 missing
Chi0_EA.ri.numeric7 unique values
0 missing
Chi1_AEA.bo.numeric7 unique values
0 missing
Chi1_AEA.dm.numeric7 unique values
0 missing
Chi1_AEA.ed.numeric7 unique values
0 missing
Chi1_AEA.ri.numeric7 unique values
0 missing
Chi1_EAnumeric7 unique values
0 missing
Chi1_EA.bo.numeric7 unique values
0 missing
Chi1_EA.dm.numeric4 unique values
0 missing
Chi1_EA.ed.numeric7 unique values
0 missing
Chi1_EA.ri.numeric7 unique values
0 missing
CIC0numeric5 unique values
0 missing
CIC1numeric6 unique values
0 missing
CIC2numeric7 unique values
0 missing
CIC3numeric7 unique values
0 missing
CIC4numeric7 unique values
0 missing
CIC5numeric7 unique values
0 missing
CIDnumeric6 unique values
0 missing
CSInumeric7 unique values
0 missing
DBInumeric7 unique values
0 missing
D.Dtr06numeric7 unique values
0 missing
D.Dtr10numeric7 unique values
0 missing
DECCnumeric7 unique values
0 missing
DELSnumeric7 unique values
0 missing
DLS_02numeric2 unique values
0 missing
DLS_04numeric2 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric2 unique values
0 missing
Dznumeric5 unique values
0 missing
ECCnumeric7 unique values
0 missing
Eig01_AEA.bo.numeric5 unique values
0 missing
Eig01_AEA.dm.numeric5 unique values
0 missing
Eig01_AEA.ed.numeric4 unique values
0 missing
Eig01_AEA.ri.numeric5 unique values
0 missing
Eig01_EAnumeric5 unique values
0 missing
Eig01_EA.bo.numeric5 unique values
0 missing
Eig01_EA.dm.numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
11
Number of instances (rows) of the dataset.
NumberOfFeatures
267
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
266
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
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
0.22
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
656.16
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
3.01
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.05
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
1.86
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
7.56
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
46.08
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-3.29
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.18
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.71
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
10.54
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
24.27
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-1.43
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.24
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
6.06
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
-2.82
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
0.6
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
11
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-6.41
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
4686.82
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
10.91
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
99.63
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
24.31
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
0.37
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3964
0 runs - estimation_procedure: 50 times Clustering
Define a new task