Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403

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: CHEMBL1250403 (TID: 103517), and it has 21 rows and 275 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.

277 features

pXC50 (target)numeric18 unique values
0 missing
molecule_id (row identifier)nominal21 unique values
0 missing
Eig03_AEA.bo.numeric20 unique values
0 missing
Infective.80numeric2 unique values
0 missing
Eig03_AEA.dm.numeric19 unique values
0 missing
JGI9numeric8 unique values
0 missing
Eig03_AEA.ed.numeric21 unique values
0 missing
PHInumeric18 unique values
0 missing
Eig03_AEA.ri.numeric20 unique values
0 missing
SpMax7_Bh.m.numeric20 unique values
0 missing
Eig03_EAnumeric21 unique values
0 missing
Eig08_AEA.dm.numeric20 unique values
0 missing
Eig03_EA.bo.numeric20 unique values
0 missing
MATS5mnumeric20 unique values
0 missing
Eig03_EA.dm.numeric3 unique values
0 missing
BLInumeric19 unique values
0 missing
Eig03_EA.ed.numeric21 unique values
0 missing
Eig05_AEA.dm.numeric21 unique values
0 missing
Eig03_EA.ri.numeric21 unique values
0 missing
SpMax5_Bh.m.numeric16 unique values
0 missing
Eig04_AEA.bo.numeric20 unique values
0 missing
SpMax6_Bh.m.numeric19 unique values
0 missing
Eig04_AEA.dm.numeric17 unique values
0 missing
X1Avnumeric17 unique values
0 missing
Eig04_AEA.ed.numeric18 unique values
0 missing
X1solnumeric19 unique values
0 missing
Eig04_AEA.ri.numeric21 unique values
0 missing
ATS1mnumeric16 unique values
0 missing
Eig04_EAnumeric21 unique values
0 missing
ATS6mnumeric20 unique values
0 missing
Eig04_EA.bo.numeric20 unique values
0 missing
ATS8mnumeric20 unique values
0 missing
Eig04_EA.dm.numeric2 unique values
0 missing
Eig07_AEA.ri.numeric21 unique values
0 missing
Eig04_EA.ed.numeric20 unique values
0 missing
Eig07_EAnumeric21 unique values
0 missing
Eig04_EA.ri.numeric21 unique values
0 missing
MWnumeric16 unique values
0 missing
Eig05_AEA.bo.numeric20 unique values
0 missing
SM15_AEA.bo.numeric21 unique values
0 missing
Eig05_AEA.ed.numeric21 unique values
0 missing
Eig09_AEA.dm.numeric21 unique values
0 missing
SpMax4_Bh.m.numeric20 unique values
0 missing
PCRnumeric17 unique values
0 missing
AACnumeric15 unique values
0 missing
AECCnumeric18 unique values
0 missing
ALOGPnumeric18 unique values
0 missing
ALOGP2numeric18 unique values
0 missing
AMRnumeric18 unique values
0 missing
AMWnumeric16 unique values
0 missing
ARRnumeric9 unique values
0 missing
ATS1enumeric16 unique values
0 missing
ATS1inumeric16 unique values
0 missing
ATS1pnumeric16 unique values
0 missing
ATS1snumeric18 unique values
0 missing
ATS1vnumeric16 unique values
0 missing
ATS2enumeric17 unique values
0 missing
ATS2inumeric17 unique values
0 missing
ATS2mnumeric18 unique values
0 missing
ATS2pnumeric18 unique values
0 missing
ATS2snumeric19 unique values
0 missing
ATS2vnumeric18 unique values
0 missing
ATS3enumeric19 unique values
0 missing
ATS3inumeric18 unique values
0 missing
ATS3mnumeric20 unique values
0 missing
ATS3pnumeric20 unique values
0 missing
ATS3snumeric20 unique values
0 missing
ATS3vnumeric20 unique values
0 missing
ATS4enumeric20 unique values
0 missing
ATS4inumeric21 unique values
0 missing
ATS4mnumeric21 unique values
0 missing
ATS4pnumeric21 unique values
0 missing
ATS4snumeric21 unique values
0 missing
ATS4vnumeric21 unique values
0 missing
ATS5enumeric21 unique values
0 missing
ATS5inumeric20 unique values
0 missing
ATS5mnumeric21 unique values
0 missing
ATS5pnumeric20 unique values
0 missing
ATS5snumeric21 unique values
0 missing
ATS5vnumeric21 unique values
0 missing
ATS6enumeric21 unique values
0 missing
ATS6inumeric19 unique values
0 missing
ATS6pnumeric21 unique values
0 missing
ATS6snumeric21 unique values
0 missing
ATS6vnumeric21 unique values
0 missing
ATS7enumeric19 unique values
0 missing
ATS7inumeric19 unique values
0 missing
ATS7mnumeric20 unique values
0 missing
ATS7pnumeric20 unique values
0 missing
ATS7snumeric20 unique values
0 missing
ATS7vnumeric20 unique values
0 missing
ATS8enumeric20 unique values
0 missing
ATS8inumeric17 unique values
0 missing
ATS8pnumeric20 unique values
0 missing
ATS8snumeric20 unique values
0 missing
ATS8vnumeric20 unique values
0 missing
ATSC1enumeric15 unique values
0 missing
ATSC1inumeric16 unique values
0 missing
ATSC1mnumeric16 unique values
0 missing
ATSC1pnumeric16 unique values
0 missing
ATSC1snumeric19 unique values
0 missing
ATSC1vnumeric16 unique values
0 missing
ATSC2enumeric17 unique values
0 missing
ATSC2inumeric18 unique values
0 missing
ATSC2mnumeric18 unique values
0 missing
ATSC2pnumeric18 unique values
0 missing
ATSC2snumeric20 unique values
0 missing
ATSC2vnumeric18 unique values
0 missing
ATSC3enumeric20 unique values
0 missing
ATSC3inumeric19 unique values
0 missing
ATSC3mnumeric20 unique values
0 missing
ATSC3pnumeric20 unique values
0 missing
ATSC3snumeric21 unique values
0 missing
ATSC3vnumeric20 unique values
0 missing
ATSC4enumeric21 unique values
0 missing
ATSC4inumeric21 unique values
0 missing
ATSC4mnumeric21 unique values
0 missing
ATSC4pnumeric21 unique values
0 missing
ATSC4snumeric21 unique values
0 missing
ATSC4vnumeric21 unique values
0 missing
ATSC5enumeric20 unique values
0 missing
ATSC5inumeric20 unique values
0 missing
ATSC5mnumeric21 unique values
0 missing
ATSC5pnumeric21 unique values
0 missing
ATSC5snumeric21 unique values
0 missing
ATSC5vnumeric21 unique values
0 missing
ATSC6enumeric21 unique values
0 missing
ATSC6inumeric21 unique values
0 missing
ATSC6mnumeric21 unique values
0 missing
ATSC6pnumeric21 unique values
0 missing
ATSC6snumeric21 unique values
0 missing
ATSC6vnumeric21 unique values
0 missing
ATSC7enumeric19 unique values
0 missing
ATSC7inumeric20 unique values
0 missing
ATSC7mnumeric20 unique values
0 missing
ATSC7pnumeric20 unique values
0 missing
ATSC7snumeric20 unique values
0 missing
ATSC7vnumeric20 unique values
0 missing
ATSC8enumeric20 unique values
0 missing
ATSC8inumeric20 unique values
0 missing
ATSC8mnumeric20 unique values
0 missing
ATSC8pnumeric20 unique values
0 missing
ATSC8snumeric20 unique values
0 missing
ATSC8vnumeric20 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric15 unique values
0 missing
BIC1numeric18 unique values
0 missing
BIC2numeric19 unique values
0 missing
BIC3numeric19 unique values
0 missing
BIC4numeric18 unique values
0 missing
BIC5numeric18 unique values
0 missing
BIDnumeric11 unique values
0 missing
BLTA96numeric14 unique values
0 missing
BLTD48numeric14 unique values
0 missing
BLTF96numeric13 unique values
0 missing
C.numeric12 unique values
0 missing
C.001numeric7 unique values
0 missing
C.002numeric6 unique values
0 missing
C.003numeric5 unique values
0 missing
C.004numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric3 unique values
0 missing
C.013numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric5 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
CATS2D_01_LLnumeric14 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric14 unique values
0 missing
CATS2D_03_ALnumeric4 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
CATS2D_03_LLnumeric10 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric13 unique values
0 missing
CATS2D_05_ALnumeric9 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric12 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_06_LLnumeric15 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
CATS2D_08_ALnumeric5 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_LLnumeric12 unique values
0 missing
CATS2D_09_ALnumeric3 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric12 unique values
0 missing
CENTnumeric21 unique values
0 missing
Chi0_AEA.bo.numeric19 unique values
0 missing
Chi0_AEA.dm.numeric19 unique values
0 missing
Chi0_AEA.ed.numeric19 unique values
0 missing
Chi0_AEA.ri.numeric19 unique values
0 missing
Chi0_EAnumeric19 unique values
0 missing
Chi0_EA.bo.numeric18 unique values
0 missing
Chi0_EA.dm.numeric18 unique values
0 missing
Chi0_EA.ed.numeric21 unique values
0 missing
Chi0_EA.ri.numeric20 unique values
0 missing
Chi1_AEA.bo.numeric21 unique values
0 missing
Chi1_AEA.dm.numeric21 unique values
0 missing
Chi1_AEA.ed.numeric21 unique values
0 missing
Chi1_AEA.ri.numeric21 unique values
0 missing
Chi1_EAnumeric21 unique values
0 missing
Chi1_EA.bo.numeric21 unique values
0 missing
Chi1_EA.dm.numeric18 unique values
0 missing
Chi1_EA.ed.numeric21 unique values
0 missing
Chi1_EA.ri.numeric21 unique values
0 missing
CIC0numeric15 unique values
0 missing
CIC1numeric18 unique values
0 missing
CIC2numeric19 unique values
0 missing
CIC3numeric19 unique values
0 missing
CIC4numeric18 unique values
0 missing
CIC5numeric18 unique values
0 missing
CIDnumeric17 unique values
0 missing
Cl.089numeric4 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric17 unique values
0 missing
DBInumeric17 unique values
0 missing
D.Dtr05numeric20 unique values
0 missing
D.Dtr06numeric19 unique values
0 missing
D.Dtr09numeric3 unique values
0 missing
D.Dtr10numeric3 unique values
0 missing
DECCnumeric18 unique values
0 missing
DELSnumeric21 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric3 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric5 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_consnumeric7 unique values
0 missing
Dznumeric16 unique values
0 missing
ECCnumeric18 unique values
0 missing
Eig01_AEA.bo.numeric20 unique values
0 missing
Eig01_AEA.dm.numeric9 unique values
0 missing
Eig01_AEA.ed.numeric16 unique values
0 missing
Eig01_AEA.ri.numeric20 unique values
0 missing
Eig01_EAnumeric19 unique values
0 missing
Eig01_EA.bo.numeric18 unique values
0 missing
Eig01_EA.dm.numeric3 unique values
0 missing
Eig01_EA.ed.numeric20 unique values
0 missing
Eig01_EA.ri.numeric18 unique values
0 missing
Eig02_AEA.bo.numeric20 unique values
0 missing
Eig02_AEA.dm.numeric16 unique values
0 missing
Eig02_AEA.ed.numeric20 unique values
0 missing
Eig02_AEA.ri.numeric20 unique values
0 missing
Eig02_EAnumeric21 unique values
0 missing
Eig02_EA.bo.numeric19 unique values
0 missing
Eig02_EA.dm.numeric3 unique values
0 missing
Eig02_EA.ed.numeric20 unique values
0 missing
Eig02_EA.ri.numeric19 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
21
Number of instances (rows) of the dataset.
NumberOfFeatures
277
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
276
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
13.19
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.74
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
1.16
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.81
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.93
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
1.36
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.76
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.48
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
21
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.77
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
727.81
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
4.79
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
99.64
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.51
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.58
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.36
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.58
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
2.02
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
374.99
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.93
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.45
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
1.06
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
3.53
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
14.08
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.48
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.51
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.26
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-CHEMBL1250403
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250403
0 runs - estimation_procedure: 50 times Clustering
Define a new task