Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699

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: CHEMBL3699 (TID: 100341), and it has 42 rows and 174 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.

176 features

pXC50 (target)numeric33 unique values
0 missing
molecule_id (row identifier)nominal42 unique values
0 missing
GATS1snumeric40 unique values
0 missing
AACnumeric30 unique values
0 missing
AECCnumeric32 unique values
0 missing
ALOGPnumeric36 unique values
0 missing
ALOGP2numeric36 unique values
0 missing
AMRnumeric36 unique values
0 missing
AMWnumeric32 unique values
0 missing
ARRnumeric22 unique values
0 missing
ATS1enumeric32 unique values
0 missing
ATS1inumeric35 unique values
0 missing
ATS1mnumeric35 unique values
0 missing
ATS1pnumeric33 unique values
0 missing
ATS1snumeric39 unique values
0 missing
ATS1vnumeric35 unique values
0 missing
ATS2enumeric32 unique values
0 missing
ATS2inumeric32 unique values
0 missing
ATS2mnumeric35 unique values
0 missing
ATS2pnumeric36 unique values
0 missing
ATS2snumeric41 unique values
0 missing
ATS2vnumeric36 unique values
0 missing
ATS3enumeric35 unique values
0 missing
ATS3inumeric36 unique values
0 missing
ATS3mnumeric41 unique values
0 missing
ATS3pnumeric39 unique values
0 missing
ATS3snumeric41 unique values
0 missing
ATS3vnumeric40 unique values
0 missing
ATS4enumeric40 unique values
0 missing
ATS4inumeric39 unique values
0 missing
ATS4mnumeric40 unique values
0 missing
ATS4pnumeric39 unique values
0 missing
ATS4snumeric39 unique values
0 missing
ATS4vnumeric40 unique values
0 missing
ATS5enumeric41 unique values
0 missing
ATS5inumeric40 unique values
0 missing
ATS5mnumeric39 unique values
0 missing
ATS5pnumeric41 unique values
0 missing
ATS5snumeric41 unique values
0 missing
ATS5vnumeric40 unique values
0 missing
ATS6enumeric40 unique values
0 missing
ATS6inumeric40 unique values
0 missing
ATS6mnumeric40 unique values
0 missing
ATS6pnumeric37 unique values
0 missing
ATS6snumeric39 unique values
0 missing
ATS6vnumeric39 unique values
0 missing
ATS7enumeric38 unique values
0 missing
ATS7inumeric38 unique values
0 missing
ATS7mnumeric36 unique values
0 missing
ATS7pnumeric34 unique values
0 missing
ATS7snumeric37 unique values
0 missing
ATS7vnumeric38 unique values
0 missing
ATS8enumeric32 unique values
0 missing
ATS8inumeric30 unique values
0 missing
ATS8mnumeric34 unique values
0 missing
ATS8pnumeric33 unique values
0 missing
ATS8snumeric32 unique values
0 missing
ATS8vnumeric33 unique values
0 missing
ATSC1enumeric32 unique values
0 missing
ATSC1inumeric34 unique values
0 missing
ATSC1mnumeric35 unique values
0 missing
ATSC1pnumeric35 unique values
0 missing
ATSC1snumeric41 unique values
0 missing
ATSC1vnumeric35 unique values
0 missing
ATSC2enumeric29 unique values
0 missing
ATSC2inumeric34 unique values
0 missing
ATSC2mnumeric36 unique values
0 missing
ATSC2pnumeric36 unique values
0 missing
ATSC2snumeric41 unique values
0 missing
ATSC2vnumeric36 unique values
0 missing
ATSC3enumeric34 unique values
0 missing
ATSC3inumeric36 unique values
0 missing
ATSC3mnumeric41 unique values
0 missing
ATSC3pnumeric41 unique values
0 missing
ATSC3snumeric41 unique values
0 missing
ATSC3vnumeric41 unique values
0 missing
ATSC4enumeric39 unique values
0 missing
ATSC4inumeric40 unique values
0 missing
ATSC4mnumeric40 unique values
0 missing
ATSC4pnumeric40 unique values
0 missing
ATSC4snumeric41 unique values
0 missing
ATSC4vnumeric40 unique values
0 missing
ATSC5enumeric39 unique values
0 missing
ATSC5inumeric39 unique values
0 missing
ATSC5mnumeric40 unique values
0 missing
ATSC5pnumeric41 unique values
0 missing
ATSC5snumeric41 unique values
0 missing
ATSC5vnumeric41 unique values
0 missing
ATSC6enumeric36 unique values
0 missing
ATSC6inumeric41 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
ATSC7inumeric39 unique values
0 missing
ATSC7mnumeric41 unique values
0 missing
ATSC7pnumeric41 unique values
0 missing
ATSC7snumeric41 unique values
0 missing
ATSC7vnumeric41 unique values
0 missing
ATSC8enumeric33 unique values
0 missing
ATSC8inumeric30 unique values
0 missing
ATSC8mnumeric34 unique values
0 missing
ATSC8pnumeric34 unique values
0 missing
ATSC8snumeric34 unique values
0 missing
ATSC8vnumeric34 unique values
0 missing
BACnumeric13 unique values
0 missing
BBInumeric22 unique values
0 missing
BIC0numeric26 unique values
0 missing
BIC1numeric32 unique values
0 missing
BIC2numeric34 unique values
0 missing
BIC3numeric35 unique values
0 missing
BIC4numeric32 unique values
0 missing
BIC5numeric31 unique values
0 missing
BIDnumeric22 unique values
0 missing
BLInumeric38 unique values
0 missing
BLTA96numeric30 unique values
0 missing
BLTD48numeric31 unique values
0 missing
BLTF96numeric30 unique values
0 missing
C.numeric26 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric9 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric4 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric3 unique values
0 missing
C.024numeric10 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric6 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 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_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric13 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric16 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric6 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_LLnumeric14 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_03_PNnumeric2 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric10 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
42
Number of instances (rows) of the dataset.
NumberOfFeatures
176
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
175
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
4.19
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.62
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
0.39
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.26
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.13
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
-0.21
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.88
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.89
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
42
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.33
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
94.25
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
0.71
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
99.43
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.5
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.47
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.57
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.48
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.01
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
41.83
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.09
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.85
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
0.33
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
1.94
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
6.22
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.86
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.64
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.45
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-CHEMBL3699
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3699
0 runs - estimation_procedure: 50 times Clustering
Define a new task