Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320

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: CHEMBL4320 (TID: 11643), and it has 37 rows and 169 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.

171 features

pXC50 (target)numeric33 unique values
0 missing
molecule_id (row identifier)nominal37 unique values
0 missing
AACnumeric17 unique values
0 missing
AECCnumeric14 unique values
0 missing
ALOGPnumeric29 unique values
0 missing
ALOGP2numeric31 unique values
0 missing
AMRnumeric31 unique values
0 missing
AMWnumeric21 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric23 unique values
0 missing
ATS1inumeric23 unique values
0 missing
ATS1mnumeric23 unique values
0 missing
ATS1pnumeric23 unique values
0 missing
ATS1snumeric32 unique values
0 missing
ATS1vnumeric23 unique values
0 missing
ATS2enumeric29 unique values
0 missing
ATS2inumeric30 unique values
0 missing
ATS2mnumeric31 unique values
0 missing
ATS2pnumeric30 unique values
0 missing
ATS2snumeric29 unique values
0 missing
ATS2vnumeric30 unique values
0 missing
ATS3enumeric30 unique values
0 missing
ATS3inumeric32 unique values
0 missing
ATS3mnumeric30 unique values
0 missing
ATS3pnumeric32 unique values
0 missing
ATS3snumeric35 unique values
0 missing
ATS3vnumeric30 unique values
0 missing
ATS4enumeric32 unique values
0 missing
ATS4inumeric32 unique values
0 missing
ATS4mnumeric36 unique values
0 missing
ATS4pnumeric35 unique values
0 missing
ATS4snumeric35 unique values
0 missing
ATS4vnumeric34 unique values
0 missing
ATS5enumeric35 unique values
0 missing
ATS5inumeric34 unique values
0 missing
ATS5mnumeric35 unique values
0 missing
ATS5pnumeric36 unique values
0 missing
ATS5snumeric36 unique values
0 missing
ATS5vnumeric37 unique values
0 missing
ATS6enumeric36 unique values
0 missing
ATS6inumeric35 unique values
0 missing
ATS6mnumeric36 unique values
0 missing
ATS6pnumeric37 unique values
0 missing
ATS6snumeric33 unique values
0 missing
ATS6vnumeric32 unique values
0 missing
ATS7enumeric35 unique values
0 missing
ATS7inumeric35 unique values
0 missing
ATS7mnumeric36 unique values
0 missing
ATS7pnumeric36 unique values
0 missing
ATS7snumeric37 unique values
0 missing
ATS7vnumeric36 unique values
0 missing
ATS8enumeric35 unique values
0 missing
ATS8inumeric36 unique values
0 missing
ATS8mnumeric36 unique values
0 missing
ATS8pnumeric36 unique values
0 missing
ATS8snumeric36 unique values
0 missing
ATS8vnumeric36 unique values
0 missing
ATSC1enumeric20 unique values
0 missing
ATSC1inumeric22 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
ATSC1pnumeric22 unique values
0 missing
ATSC1snumeric32 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
ATSC2enumeric26 unique values
0 missing
ATSC2inumeric30 unique values
0 missing
ATSC2mnumeric31 unique values
0 missing
ATSC2pnumeric31 unique values
0 missing
ATSC2snumeric35 unique values
0 missing
ATSC2vnumeric30 unique values
0 missing
ATSC3enumeric29 unique values
0 missing
ATSC3inumeric31 unique values
0 missing
ATSC3mnumeric32 unique values
0 missing
ATSC3pnumeric32 unique values
0 missing
ATSC3snumeric37 unique values
0 missing
ATSC3vnumeric32 unique values
0 missing
ATSC4enumeric34 unique values
0 missing
ATSC4inumeric34 unique values
0 missing
ATSC4mnumeric36 unique values
0 missing
ATSC4pnumeric35 unique values
0 missing
ATSC4snumeric37 unique values
0 missing
ATSC4vnumeric36 unique values
0 missing
ATSC5enumeric35 unique values
0 missing
ATSC5inumeric37 unique values
0 missing
ATSC5mnumeric37 unique values
0 missing
ATSC5pnumeric37 unique values
0 missing
ATSC5snumeric37 unique values
0 missing
ATSC5vnumeric37 unique values
0 missing
ATSC6enumeric31 unique values
0 missing
ATSC6inumeric36 unique values
0 missing
ATSC6mnumeric37 unique values
0 missing
ATSC6pnumeric37 unique values
0 missing
ATSC6snumeric37 unique values
0 missing
ATSC6vnumeric37 unique values
0 missing
ATSC7enumeric31 unique values
0 missing
ATSC7inumeric36 unique values
0 missing
ATSC7mnumeric37 unique values
0 missing
ATSC7pnumeric37 unique values
0 missing
ATSC7snumeric37 unique values
0 missing
ATSC7vnumeric37 unique values
0 missing
ATSC8enumeric35 unique values
0 missing
ATSC8inumeric34 unique values
0 missing
ATSC8mnumeric36 unique values
0 missing
ATSC8pnumeric36 unique values
0 missing
ATSC8snumeric36 unique values
0 missing
ATSC8vnumeric36 unique values
0 missing
BACnumeric8 unique values
0 missing
BBInumeric8 unique values
0 missing
BIC0numeric17 unique values
0 missing
BIC1numeric22 unique values
0 missing
BIC2numeric26 unique values
0 missing
BIC3numeric20 unique values
0 missing
BIC4numeric24 unique values
0 missing
BIC5numeric24 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric31 unique values
0 missing
BLTA96numeric15 unique values
0 missing
BLTD48numeric15 unique values
0 missing
BLTF96numeric15 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric12 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric4 unique values
0 missing
C.003numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.020numeric2 unique values
0 missing
C.024numeric5 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric4 unique values
0 missing
C.029numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.041numeric3 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_LLnumeric9 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_DAnumeric3 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric10 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_ALnumeric2 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric9 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric2 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_DPnumeric3 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_05_ALnumeric4 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
CATS2D_05_LLnumeric6 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_06_LLnumeric4 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
37
Number of instances (rows) of the dataset.
NumberOfFeatures
171
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
170
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
6.08
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.14
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
19.43
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.62
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.92
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
0.62
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
4.72
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
4.81
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.14
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.13
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.3
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.48
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.62
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.14
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3
Second quartile (Median) of means 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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.29
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
0.54
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.27
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
37
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.15
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
66.26
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
5.28
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
99.42
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.43
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.11
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.58
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4320
0 runs - estimation_procedure: 50 times Clustering
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