Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL3970 (TID: 19645), and it has 10 rows and 218 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.

220 features

pXC50 (target)numeric7 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
CATS2D_08_DLnumeric5 unique values
0 missing
Eta_sh_ynumeric9 unique values
0 missing
GATS1vnumeric7 unique values
0 missing
GATS2vnumeric6 unique values
0 missing
GATS3mnumeric9 unique values
0 missing
GATS6enumeric10 unique values
0 missing
IC3numeric10 unique values
0 missing
IC4numeric10 unique values
0 missing
JGI10numeric5 unique values
0 missing
MATS2mnumeric9 unique values
0 missing
MATS2vnumeric9 unique values
0 missing
PW2numeric7 unique values
0 missing
PW3numeric7 unique values
0 missing
SpDiam_AEA.ed.numeric8 unique values
0 missing
SpMAD_AEA.bo.numeric6 unique values
0 missing
SpMAD_AEA.dm.numeric10 unique values
0 missing
SpMAD_AEA.ed.numeric7 unique values
0 missing
SpMAD_AEA.ri.numeric10 unique values
0 missing
SpMAD_EAnumeric7 unique values
0 missing
SpMAD_EA.bo.numeric8 unique values
0 missing
SpMAD_EA.ri.numeric10 unique values
0 missing
X2Anumeric7 unique values
0 missing
X3Anumeric7 unique values
0 missing
X4Anumeric7 unique values
0 missing
AACnumeric9 unique values
0 missing
AECCnumeric7 unique values
0 missing
ALOGPnumeric9 unique values
0 missing
ALOGP2numeric9 unique values
0 missing
AMRnumeric9 unique values
0 missing
AMWnumeric8 unique values
0 missing
ATS1enumeric9 unique values
0 missing
ATS1inumeric9 unique values
0 missing
ATS1mnumeric9 unique values
0 missing
ATS1pnumeric9 unique values
0 missing
ATS1snumeric9 unique values
0 missing
ATS1vnumeric9 unique values
0 missing
ATS2enumeric9 unique values
0 missing
ATS2inumeric9 unique values
0 missing
ATS2mnumeric9 unique values
0 missing
ATS2pnumeric9 unique values
0 missing
ATS2snumeric9 unique values
0 missing
ATS2vnumeric9 unique values
0 missing
ATS3enumeric9 unique values
0 missing
ATS3inumeric9 unique values
0 missing
ATS3mnumeric9 unique values
0 missing
ATS3pnumeric9 unique values
0 missing
ATS3snumeric10 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
ATS4enumeric8 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4mnumeric10 unique values
0 missing
ATS4pnumeric10 unique values
0 missing
ATS4snumeric10 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
ATS5enumeric10 unique values
0 missing
ATS5inumeric10 unique values
0 missing
ATS5mnumeric10 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
ATS5snumeric10 unique values
0 missing
ATS5vnumeric10 unique values
0 missing
ATS6enumeric10 unique values
0 missing
ATS6inumeric10 unique values
0 missing
ATS6mnumeric10 unique values
0 missing
ATS6pnumeric10 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
ATS7enumeric9 unique values
0 missing
ATS7inumeric10 unique values
0 missing
ATS7mnumeric10 unique values
0 missing
ATS7pnumeric10 unique values
0 missing
ATS7snumeric10 unique values
0 missing
ATS7vnumeric10 unique values
0 missing
ATS8enumeric10 unique values
0 missing
ATS8inumeric9 unique values
0 missing
ATS8mnumeric9 unique values
0 missing
ATS8pnumeric10 unique values
0 missing
ATS8snumeric10 unique values
0 missing
ATS8vnumeric10 unique values
0 missing
ATSC1enumeric9 unique values
0 missing
ATSC1inumeric9 unique values
0 missing
ATSC1mnumeric9 unique values
0 missing
ATSC1pnumeric9 unique values
0 missing
ATSC1snumeric9 unique values
0 missing
ATSC1vnumeric9 unique values
0 missing
ATSC2enumeric9 unique values
0 missing
ATSC2inumeric9 unique values
0 missing
ATSC2mnumeric9 unique values
0 missing
ATSC2pnumeric9 unique values
0 missing
ATSC2snumeric10 unique values
0 missing
ATSC2vnumeric9 unique values
0 missing
ATSC3enumeric9 unique values
0 missing
ATSC3inumeric9 unique values
0 missing
ATSC3mnumeric9 unique values
0 missing
ATSC3pnumeric9 unique values
0 missing
ATSC3snumeric10 unique values
0 missing
ATSC3vnumeric9 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
ATSC4inumeric10 unique values
0 missing
ATSC4mnumeric10 unique values
0 missing
ATSC4pnumeric10 unique values
0 missing
ATSC4snumeric10 unique values
0 missing
ATSC4vnumeric10 unique values
0 missing
ATSC5enumeric9 unique values
0 missing
ATSC5inumeric10 unique values
0 missing
ATSC5mnumeric10 unique values
0 missing
ATSC5pnumeric10 unique values
0 missing
ATSC5snumeric10 unique values
0 missing
ATSC5vnumeric10 unique values
0 missing
ATSC6enumeric10 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
ATSC6mnumeric10 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
ATSC6snumeric10 unique values
0 missing
ATSC6vnumeric10 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC7mnumeric10 unique values
0 missing
ATSC7pnumeric10 unique values
0 missing
ATSC7snumeric10 unique values
0 missing
ATSC7vnumeric10 unique values
0 missing
ATSC8enumeric10 unique values
0 missing
ATSC8inumeric10 unique values
0 missing
ATSC8mnumeric10 unique values
0 missing
ATSC8pnumeric10 unique values
0 missing
ATSC8snumeric10 unique values
0 missing
ATSC8vnumeric10 unique values
0 missing
BACnumeric8 unique values
0 missing
BBInumeric7 unique values
0 missing
BIC0numeric8 unique values
0 missing
BIC1numeric9 unique values
0 missing
BIC2numeric10 unique values
0 missing
BIC3numeric10 unique values
0 missing
BIC4numeric9 unique values
0 missing
BIC5numeric9 unique values
0 missing
BIDnumeric5 unique values
0 missing
BLInumeric8 unique values
0 missing
BLTA96numeric9 unique values
0 missing
BLTD48numeric9 unique values
0 missing
BLTF96numeric9 unique values
0 missing
C.numeric8 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
C.040numeric3 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_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric4 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric3 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_ALnumeric6 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric6 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric5 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric3 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_APnumeric3 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric4 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_ALnumeric4 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric3 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
CATS2D_08_ALnumeric5 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric5 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_LLnumeric5 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
CATS2D_09_ALnumeric6 unique values
0 missing
CATS2D_09_APnumeric3 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
10
Number of instances (rows) of the dataset.
NumberOfFeatures
220
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
219
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.73
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
3.91
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
14.35
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.24
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.23
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.18
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
4.64
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
22
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.52
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.2
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.
MeanStdDevOfNumericAtts
4.35
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
1.84
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.57
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.52
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
10
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.27
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
377.54
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
8.03
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
99.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.55
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.78
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.16
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.72
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
122.55
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.37
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.43
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3970
0 runs - estimation_procedure: 50 times Clustering
Define a new task