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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023

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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: CHEMBL3023 (TID: 10900), and it has 20 rows and 232 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.

234 features

pXC50 (target)numeric18 unique values
0 missing
molecule_id (row identifier)nominal20 unique values
0 missing
AACnumeric20 unique values
0 missing
AECCnumeric20 unique values
0 missing
ALOGPnumeric20 unique values
0 missing
ALOGP2numeric20 unique values
0 missing
AMRnumeric20 unique values
0 missing
AMWnumeric20 unique values
0 missing
ARRnumeric16 unique values
0 missing
ATS1enumeric20 unique values
0 missing
ATS1inumeric20 unique values
0 missing
ATS1mnumeric20 unique values
0 missing
ATS1pnumeric20 unique values
0 missing
ATS1snumeric20 unique values
0 missing
ATS1vnumeric20 unique values
0 missing
ATS2enumeric19 unique values
0 missing
ATS2inumeric20 unique values
0 missing
ATS2mnumeric20 unique values
0 missing
ATS2pnumeric20 unique values
0 missing
ATS2snumeric20 unique values
0 missing
ATS2vnumeric20 unique values
0 missing
ATS3enumeric19 unique values
0 missing
ATS3inumeric19 unique values
0 missing
ATS3mnumeric20 unique values
0 missing
ATS3pnumeric20 unique values
0 missing
ATS3snumeric19 unique values
0 missing
ATS3vnumeric20 unique values
0 missing
ATS4enumeric20 unique values
0 missing
ATS4inumeric20 unique values
0 missing
ATS4mnumeric20 unique values
0 missing
ATS4pnumeric20 unique values
0 missing
ATS4snumeric20 unique values
0 missing
ATS4vnumeric20 unique values
0 missing
ATS5enumeric20 unique values
0 missing
ATS5inumeric19 unique values
0 missing
ATS5mnumeric20 unique values
0 missing
ATS5pnumeric20 unique values
0 missing
ATS5snumeric19 unique values
0 missing
ATS5vnumeric20 unique values
0 missing
ATS6enumeric20 unique values
0 missing
ATS6inumeric20 unique values
0 missing
ATS6mnumeric20 unique values
0 missing
ATS6pnumeric20 unique values
0 missing
ATS6snumeric19 unique values
0 missing
ATS6vnumeric19 unique values
0 missing
ATS7enumeric20 unique values
0 missing
ATS7inumeric20 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
ATS8inumeric20 unique values
0 missing
ATS8mnumeric20 unique values
0 missing
ATS8pnumeric20 unique values
0 missing
ATS8snumeric19 unique values
0 missing
ATS8vnumeric20 unique values
0 missing
ATSC1enumeric16 unique values
0 missing
ATSC1inumeric20 unique values
0 missing
ATSC1mnumeric20 unique values
0 missing
ATSC1pnumeric20 unique values
0 missing
ATSC1snumeric20 unique values
0 missing
ATSC1vnumeric20 unique values
0 missing
ATSC2enumeric20 unique values
0 missing
ATSC2inumeric19 unique values
0 missing
ATSC2mnumeric20 unique values
0 missing
ATSC2pnumeric20 unique values
0 missing
ATSC2snumeric20 unique values
0 missing
ATSC2vnumeric20 unique values
0 missing
ATSC3enumeric20 unique values
0 missing
ATSC3inumeric20 unique values
0 missing
ATSC3mnumeric20 unique values
0 missing
ATSC3pnumeric20 unique values
0 missing
ATSC3snumeric20 unique values
0 missing
ATSC3vnumeric20 unique values
0 missing
ATSC4enumeric19 unique values
0 missing
ATSC4inumeric20 unique values
0 missing
ATSC4mnumeric20 unique values
0 missing
ATSC4pnumeric20 unique values
0 missing
ATSC4snumeric20 unique values
0 missing
ATSC4vnumeric20 unique values
0 missing
ATSC5enumeric20 unique values
0 missing
ATSC5inumeric20 unique values
0 missing
ATSC5mnumeric20 unique values
0 missing
ATSC5pnumeric20 unique values
0 missing
ATSC5snumeric20 unique values
0 missing
ATSC5vnumeric20 unique values
0 missing
ATSC6enumeric19 unique values
0 missing
ATSC6inumeric19 unique values
0 missing
ATSC6mnumeric20 unique values
0 missing
ATSC6pnumeric20 unique values
0 missing
ATSC6snumeric20 unique values
0 missing
ATSC6vnumeric20 unique values
0 missing
ATSC7enumeric17 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
BBInumeric18 unique values
0 missing
BIC0numeric19 unique values
0 missing
BIC1numeric20 unique values
0 missing
BIC2numeric20 unique values
0 missing
BIC3numeric19 unique values
0 missing
BIC4numeric20 unique values
0 missing
BIC5numeric19 unique values
0 missing
BIDnumeric19 unique values
0 missing
BLInumeric20 unique values
0 missing
BLTA96numeric18 unique values
0 missing
BLTD48numeric18 unique values
0 missing
BLTF96numeric18 unique values
0 missing
C.numeric16 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric13 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric2 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric2 unique values
0 missing
C.027numeric3 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric2 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_DAnumeric2 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_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_LLnumeric16 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric4 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_DPnumeric3 unique values
0 missing
CATS2D_03_LLnumeric14 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric17 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric5 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_LLnumeric15 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric15 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
CATS2D_07_LLnumeric14 unique values
0 missing
CATS2D_07_PLnumeric3 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_DLnumeric5 unique values
0 missing
CATS2D_08_LLnumeric14 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric4 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_LLnumeric14 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric20 unique values
0 missing
Chi0_AEA.bo.numeric20 unique values
0 missing
Chi0_AEA.dm.numeric20 unique values
0 missing
Chi0_AEA.ed.numeric20 unique values
0 missing
Chi0_AEA.ri.numeric20 unique values
0 missing
Chi0_EAnumeric20 unique values
0 missing
Chi0_EA.bo.numeric20 unique values
0 missing
Chi0_EA.dm.numeric9 unique values
0 missing
Chi0_EA.ed.numeric20 unique values
0 missing
Chi0_EA.ri.numeric20 unique values
0 missing
Chi1_AEA.bo.numeric20 unique values
0 missing
Chi1_AEA.dm.numeric20 unique values
0 missing
Chi1_AEA.ed.numeric20 unique values
0 missing
Chi1_AEA.ri.numeric20 unique values
0 missing
Chi1_EAnumeric20 unique values
0 missing
Chi1_EA.bo.numeric20 unique values
0 missing
Chi1_EA.dm.numeric9 unique values
0 missing
Chi1_EA.ed.numeric20 unique values
0 missing
Chi1_EA.ri.numeric20 unique values
0 missing
CIC0numeric19 unique values
0 missing
CIC1numeric20 unique values
0 missing
CIC2numeric20 unique values
0 missing
CIC3numeric20 unique values
0 missing
CIC4numeric20 unique values
0 missing
CIC5numeric20 unique values
0 missing
CIDnumeric19 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric20 unique values
0 missing
DBInumeric12 unique values
0 missing
D.Dtr05numeric2 unique values
0 missing
D.Dtr06numeric19 unique values
0 missing
D.Dtr08numeric2 unique values
0 missing
D.Dtr09numeric2 unique values
0 missing
DECCnumeric20 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
20
Number of instances (rows) of the dataset.
NumberOfFeatures
234
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
233
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
99.57
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.43
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.94
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.77
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.
Quartile1SkewnessOfNumericAtts
0.21
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.14
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.77
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.54
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.55
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
3.99
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
12.82
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
1.63
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.08
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.49
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
17.7
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
11.7
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
20
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
1336.15
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
4.47
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
779.81
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
3.59
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
1.16
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
8.1
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-2.24
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.05
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.47
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3023
0 runs - estimation_procedure: 50 times Clustering
Define a new task