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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793

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: CHEMBL1793 (TID: 160), and it has 41 rows and 184 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.

186 features

pXC50 (target)numeric40 unique values
0 missing
molecule_id (row identifier)nominal41 unique values
0 missing
SaaNnumeric28 unique values
0 missing
SaaNHnumeric25 unique values
0 missing
IC3numeric40 unique values
0 missing
MATS7vnumeric39 unique values
0 missing
MATS7pnumeric36 unique values
0 missing
GATS7pnumeric35 unique values
0 missing
Eig07_AEA.ri.numeric33 unique values
0 missing
SpMAD_EA.dm.numeric34 unique values
0 missing
GATS6inumeric38 unique values
0 missing
AACnumeric34 unique values
0 missing
AECCnumeric36 unique values
0 missing
ALOGPnumeric40 unique values
0 missing
ALOGP2numeric40 unique values
0 missing
AMRnumeric40 unique values
0 missing
AMWnumeric37 unique values
0 missing
ARRnumeric29 unique values
0 missing
ATS1enumeric38 unique values
0 missing
ATS1inumeric37 unique values
0 missing
ATS1mnumeric36 unique values
0 missing
ATS1pnumeric38 unique values
0 missing
ATS1snumeric39 unique values
0 missing
ATS1vnumeric38 unique values
0 missing
ATS2enumeric38 unique values
0 missing
ATS2inumeric39 unique values
0 missing
ATS2mnumeric40 unique values
0 missing
ATS2pnumeric40 unique values
0 missing
ATS2snumeric38 unique values
0 missing
ATS2vnumeric39 unique values
0 missing
ATS3enumeric40 unique values
0 missing
ATS3inumeric40 unique values
0 missing
ATS3mnumeric40 unique values
0 missing
ATS3pnumeric38 unique values
0 missing
ATS3snumeric40 unique values
0 missing
ATS3vnumeric39 unique values
0 missing
ATS4enumeric39 unique values
0 missing
ATS4inumeric40 unique values
0 missing
ATS4mnumeric41 unique values
0 missing
ATS4pnumeric39 unique values
0 missing
ATS4snumeric40 unique values
0 missing
ATS4vnumeric38 unique values
0 missing
ATS5enumeric40 unique values
0 missing
ATS5inumeric41 unique values
0 missing
ATS5mnumeric41 unique values
0 missing
ATS5pnumeric38 unique values
0 missing
ATS5snumeric39 unique values
0 missing
ATS5vnumeric40 unique values
0 missing
ATS6enumeric41 unique values
0 missing
ATS6inumeric41 unique values
0 missing
ATS6mnumeric39 unique values
0 missing
ATS6pnumeric40 unique values
0 missing
ATS6snumeric38 unique values
0 missing
ATS6vnumeric39 unique values
0 missing
ATS7enumeric41 unique values
0 missing
ATS7inumeric40 unique values
0 missing
ATS7mnumeric40 unique values
0 missing
ATS7pnumeric41 unique values
0 missing
ATS7snumeric41 unique values
0 missing
ATS7vnumeric41 unique values
0 missing
ATS8enumeric41 unique values
0 missing
ATS8inumeric41 unique values
0 missing
ATS8mnumeric40 unique values
0 missing
ATS8pnumeric41 unique values
0 missing
ATS8snumeric40 unique values
0 missing
ATS8vnumeric41 unique values
0 missing
ATSC1enumeric34 unique values
0 missing
ATSC1inumeric37 unique values
0 missing
ATSC1mnumeric38 unique values
0 missing
ATSC1pnumeric38 unique values
0 missing
ATSC1snumeric40 unique values
0 missing
ATSC1vnumeric36 unique values
0 missing
ATSC2enumeric36 unique values
0 missing
ATSC2inumeric39 unique values
0 missing
ATSC2mnumeric40 unique values
0 missing
ATSC2pnumeric40 unique values
0 missing
ATSC2snumeric41 unique values
0 missing
ATSC2vnumeric40 unique values
0 missing
ATSC3enumeric39 unique values
0 missing
ATSC3inumeric40 unique values
0 missing
ATSC3mnumeric40 unique values
0 missing
ATSC3pnumeric39 unique values
0 missing
ATSC3snumeric41 unique values
0 missing
ATSC3vnumeric40 unique values
0 missing
ATSC4enumeric40 unique values
0 missing
ATSC4inumeric40 unique values
0 missing
ATSC4mnumeric41 unique values
0 missing
ATSC4pnumeric41 unique values
0 missing
ATSC4snumeric41 unique values
0 missing
ATSC4vnumeric41 unique values
0 missing
ATSC5enumeric41 unique values
0 missing
ATSC5inumeric41 unique values
0 missing
ATSC5mnumeric41 unique values
0 missing
ATSC5pnumeric41 unique values
0 missing
ATSC5snumeric41 unique values
0 missing
ATSC5vnumeric41 unique values
0 missing
ATSC6enumeric41 unique values
0 missing
ATSC6inumeric40 unique values
0 missing
ATSC6mnumeric41 unique values
0 missing
ATSC6pnumeric41 unique values
0 missing
ATSC6snumeric41 unique values
0 missing
ATSC6vnumeric41 unique values
0 missing
ATSC7enumeric40 unique values
0 missing
ATSC7inumeric41 unique values
0 missing
ATSC7mnumeric41 unique values
0 missing
ATSC7pnumeric41 unique values
0 missing
ATSC7snumeric41 unique values
0 missing
ATSC7vnumeric41 unique values
0 missing
ATSC8enumeric41 unique values
0 missing
ATSC8inumeric41 unique values
0 missing
ATSC8mnumeric41 unique values
0 missing
ATSC8pnumeric41 unique values
0 missing
ATSC8snumeric41 unique values
0 missing
ATSC8vnumeric41 unique values
0 missing
BACnumeric25 unique values
0 missing
BBInumeric23 unique values
0 missing
BIC0numeric26 unique values
0 missing
BIC1numeric34 unique values
0 missing
BIC2numeric35 unique values
0 missing
BIC3numeric34 unique values
0 missing
BIC4numeric24 unique values
0 missing
BIC5numeric27 unique values
0 missing
BIDnumeric27 unique values
0 missing
BLInumeric36 unique values
0 missing
BLTA96numeric36 unique values
0 missing
BLTD48numeric36 unique values
0 missing
BLTF96numeric37 unique values
0 missing
C.numeric32 unique values
0 missing
C.001numeric10 unique values
0 missing
C.002numeric16 unique values
0 missing
C.003numeric5 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric6 unique values
0 missing
C.008numeric9 unique values
0 missing
C.011numeric3 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric3 unique values
0 missing
C.019numeric2 unique values
0 missing
C.020numeric2 unique values
0 missing
C.024numeric12 unique values
0 missing
C.025numeric7 unique values
0 missing
C.026numeric6 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.033numeric4 unique values
0 missing
C.034numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric9 unique values
0 missing
C.041numeric3 unique values
0 missing
C.042numeric3 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_00_DDnumeric7 unique values
0 missing
CATS2D_00_DPnumeric7 unique values
0 missing
CATS2D_00_PPnumeric7 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric4 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
CATS2D_01_LLnumeric19 unique values
0 missing
CATS2D_01_NLnumeric4 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric11 unique values
0 missing
CATS2D_02_APnumeric5 unique values
0 missing
CATS2D_02_DAnumeric11 unique values
0 missing
CATS2D_02_DDnumeric4 unique values
0 missing
CATS2D_02_DLnumeric16 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_DPnumeric3 unique values
0 missing
CATS2D_02_LLnumeric22 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric6 unique values
0 missing
CATS2D_02_PPnumeric3 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric17 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric7 unique values
0 missing
CATS2D_03_DDnumeric6 unique values
0 missing
CATS2D_03_DLnumeric15 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric3 unique values
0 missing
CATS2D_03_LLnumeric14 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric6 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric19 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
41
Number of instances (rows) of the dataset.
NumberOfFeatures
186
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
185
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
99.46
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.54
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.21
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
1.07
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
0.75
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.62
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
2.53
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.82
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
1.43
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.91
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
6.08
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
9.11
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
2.11
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
7.79
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.55
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
28.01
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
4.54
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
41
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
663.56
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
6.4
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1464.77
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
4.19
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
1.42
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
33.73
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.88
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.14
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
-3.7
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-CHEMBL1793
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1793
0 runs - estimation_procedure: 50 times Clustering
Define a new task