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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL3744 (TID: 12900), and it has 64 rows and 191 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.

193 features

pXC50 (target)numeric55 unique values
0 missing
molecule_id (row identifier)nominal64 unique values
0 missing
Chi0_EA.dm.numeric52 unique values
0 missing
Chi1_EA.dm.numeric53 unique values
0 missing
MATS1mnumeric50 unique values
0 missing
SpMax1_Bh.m.numeric57 unique values
0 missing
Eig15_AEA.ri.numeric35 unique values
0 missing
Eig15_EAnumeric25 unique values
0 missing
Eig15_EA.bo.numeric25 unique values
0 missing
Eig15_EA.ed.numeric28 unique values
0 missing
Eig15_EA.ri.numeric36 unique values
0 missing
SM09_AEA.dm.numeric25 unique values
0 missing
SM10_AEA.ri.numeric28 unique values
0 missing
GATS1enumeric51 unique values
0 missing
Eig11_AEA.dm.numeric50 unique values
0 missing
Eig06_AEA.ri.numeric56 unique values
0 missing
Eig06_EA.ri.numeric55 unique values
0 missing
AACnumeric50 unique values
0 missing
AECCnumeric45 unique values
0 missing
ALOGPnumeric61 unique values
0 missing
ALOGP2numeric60 unique values
0 missing
AMRnumeric61 unique values
0 missing
AMWnumeric55 unique values
0 missing
ARRnumeric21 unique values
0 missing
ATS1enumeric55 unique values
0 missing
ATS1inumeric56 unique values
0 missing
ATS1mnumeric56 unique values
0 missing
ATS1pnumeric55 unique values
0 missing
ATS1snumeric57 unique values
0 missing
ATS1vnumeric57 unique values
0 missing
ATS2enumeric57 unique values
0 missing
ATS2inumeric60 unique values
0 missing
ATS2mnumeric60 unique values
0 missing
ATS2pnumeric60 unique values
0 missing
ATS2snumeric55 unique values
0 missing
ATS2vnumeric61 unique values
0 missing
ATS3enumeric61 unique values
0 missing
ATS3inumeric60 unique values
0 missing
ATS3mnumeric59 unique values
0 missing
ATS3pnumeric61 unique values
0 missing
ATS3snumeric59 unique values
0 missing
ATS3vnumeric60 unique values
0 missing
ATS4enumeric60 unique values
0 missing
ATS4inumeric62 unique values
0 missing
ATS4mnumeric59 unique values
0 missing
ATS4pnumeric61 unique values
0 missing
ATS4snumeric61 unique values
0 missing
ATS4vnumeric60 unique values
0 missing
ATS5enumeric59 unique values
0 missing
ATS5inumeric62 unique values
0 missing
ATS5mnumeric62 unique values
0 missing
ATS5pnumeric57 unique values
0 missing
ATS5snumeric60 unique values
0 missing
ATS5vnumeric59 unique values
0 missing
ATS6enumeric60 unique values
0 missing
ATS6inumeric59 unique values
0 missing
ATS6mnumeric57 unique values
0 missing
ATS6pnumeric61 unique values
0 missing
ATS6snumeric60 unique values
0 missing
ATS6vnumeric61 unique values
0 missing
ATS7enumeric59 unique values
0 missing
ATS7inumeric57 unique values
0 missing
ATS7mnumeric58 unique values
0 missing
ATS7pnumeric59 unique values
0 missing
ATS7snumeric59 unique values
0 missing
ATS7vnumeric59 unique values
0 missing
ATS8enumeric50 unique values
0 missing
ATS8inumeric52 unique values
0 missing
ATS8mnumeric52 unique values
0 missing
ATS8pnumeric52 unique values
0 missing
ATS8snumeric51 unique values
0 missing
ATS8vnumeric51 unique values
0 missing
ATSC1enumeric52 unique values
0 missing
ATSC1inumeric53 unique values
0 missing
ATSC1mnumeric57 unique values
0 missing
ATSC1pnumeric56 unique values
0 missing
ATSC1snumeric61 unique values
0 missing
ATSC1vnumeric56 unique values
0 missing
ATSC2enumeric54 unique values
0 missing
ATSC2inumeric59 unique values
0 missing
ATSC2mnumeric61 unique values
0 missing
ATSC2pnumeric61 unique values
0 missing
ATSC2snumeric62 unique values
0 missing
ATSC2vnumeric61 unique values
0 missing
ATSC3enumeric59 unique values
0 missing
ATSC3inumeric56 unique values
0 missing
ATSC3mnumeric62 unique values
0 missing
ATSC3pnumeric62 unique values
0 missing
ATSC3snumeric61 unique values
0 missing
ATSC3vnumeric61 unique values
0 missing
ATSC4enumeric59 unique values
0 missing
ATSC4inumeric59 unique values
0 missing
ATSC4mnumeric62 unique values
0 missing
ATSC4pnumeric62 unique values
0 missing
ATSC4snumeric62 unique values
0 missing
ATSC4vnumeric62 unique values
0 missing
ATSC5enumeric56 unique values
0 missing
ATSC5inumeric62 unique values
0 missing
ATSC5mnumeric62 unique values
0 missing
ATSC5pnumeric61 unique values
0 missing
ATSC5snumeric62 unique values
0 missing
ATSC5vnumeric62 unique values
0 missing
ATSC6enumeric60 unique values
0 missing
ATSC6inumeric57 unique values
0 missing
ATSC6mnumeric62 unique values
0 missing
ATSC6pnumeric62 unique values
0 missing
ATSC6snumeric62 unique values
0 missing
ATSC6vnumeric62 unique values
0 missing
ATSC7enumeric60 unique values
0 missing
ATSC7inumeric59 unique values
0 missing
ATSC7mnumeric61 unique values
0 missing
ATSC7pnumeric60 unique values
0 missing
ATSC7snumeric61 unique values
0 missing
ATSC7vnumeric61 unique values
0 missing
ATSC8enumeric58 unique values
0 missing
ATSC8inumeric54 unique values
0 missing
ATSC8mnumeric60 unique values
0 missing
ATSC8pnumeric58 unique values
0 missing
ATSC8snumeric60 unique values
0 missing
ATSC8vnumeric59 unique values
0 missing
BACnumeric32 unique values
0 missing
BBInumeric24 unique values
0 missing
BIC0numeric48 unique values
0 missing
BIC1numeric52 unique values
0 missing
BIC2numeric49 unique values
0 missing
BIC3numeric35 unique values
0 missing
BIC4numeric36 unique values
0 missing
BIC5numeric37 unique values
0 missing
BIDnumeric43 unique values
0 missing
BLInumeric58 unique values
0 missing
BLTA96numeric56 unique values
0 missing
BLTD48numeric55 unique values
0 missing
BLTF96numeric56 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric37 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric6 unique values
0 missing
C.003numeric4 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric5 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.033numeric4 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric3 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_AAnumeric4 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DDnumeric2 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric14 unique values
0 missing
CATS2D_01_NLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric15 unique values
0 missing
CATS2D_02_NLnumeric5 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric10 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CATS2D_03_NLnumeric5 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric5 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
64
Number of instances (rows) of the dataset.
NumberOfFeatures
193
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
192
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
99.48
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.52
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.55
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.5
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
-0.22
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-0.13
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.98
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
0.25
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.56
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
2.15
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
4.29
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
1.24
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.41
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.29
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
7.43
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
3.02
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
64
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
150.68
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
8
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
62.7
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
4.86
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
0.95
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
2.84
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.61
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.67
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
-2.12
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
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-CHEMBL3744
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3744
0 runs - estimation_procedure: 50 times Clustering
Define a new task