Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496

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: CHEMBL2496 (TID: 10540), and it has 266 rows and 66 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.

68 features

pXC50 (target)numeric154 unique values
0 missing
molecule_id (row identifier)nominal266 unique values
0 missing
SssNHnumeric221 unique values
0 missing
MATS4inumeric197 unique values
0 missing
MATS4pnumeric192 unique values
0 missing
MATS4vnumeric201 unique values
0 missing
GATS4pnumeric190 unique values
0 missing
GATS4vnumeric204 unique values
0 missing
NssNHnumeric4 unique values
0 missing
C.009numeric2 unique values
0 missing
DBInumeric47 unique values
0 missing
P_VSA_s_5numeric14 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
CATS2D_06_DAnumeric8 unique values
0 missing
MATS6mnumeric204 unique values
0 missing
GATS4mnumeric197 unique values
0 missing
MATS7mnumeric208 unique values
0 missing
CATS2D_04_DDnumeric4 unique values
0 missing
MATS4mnumeric193 unique values
0 missing
P_VSA_MR_5numeric156 unique values
0 missing
N.067numeric3 unique values
0 missing
nRNHRnumeric3 unique values
0 missing
Hynumeric122 unique values
0 missing
GATS3vnumeric185 unique values
0 missing
GATS6mnumeric215 unique values
0 missing
S3Knumeric211 unique values
0 missing
GATS4inumeric211 unique values
0 missing
GATS3inumeric193 unique values
0 missing
H.050numeric7 unique values
0 missing
nHDonnumeric7 unique values
0 missing
MATS3vnumeric181 unique values
0 missing
GGI1numeric19 unique values
0 missing
GATS8inumeric209 unique values
0 missing
P_VSA_e_3numeric50 unique values
0 missing
GATS7mnumeric211 unique values
0 missing
SpMin8_Bh.s.numeric115 unique values
0 missing
GATS3pnumeric198 unique values
0 missing
CATS2D_05_DLnumeric13 unique values
0 missing
MATS3pnumeric180 unique values
0 missing
RBNnumeric11 unique values
0 missing
RBFnumeric78 unique values
0 missing
MATS7vnumeric186 unique values
0 missing
MCDnumeric72 unique values
0 missing
GATS7vnumeric199 unique values
0 missing
MATS8vnumeric196 unique values
0 missing
CATS2D_08_DLnumeric10 unique values
0 missing
H.048numeric4 unique values
0 missing
GGI6numeric132 unique values
0 missing
GATS3mnumeric198 unique values
0 missing
MATS8pnumeric197 unique values
0 missing
CATS2D_04_DLnumeric13 unique values
0 missing
GATS8snumeric239 unique values
0 missing
CATS2D_02_DAnumeric8 unique values
0 missing
C.004numeric3 unique values
0 missing
nCqnumeric3 unique values
0 missing
SpMin2_Bh.s.numeric110 unique values
0 missing
TPSA.Tot.numeric81 unique values
0 missing
SM03_EA.ri.numeric142 unique values
0 missing
MATS3mnumeric186 unique values
0 missing
SAaccnumeric100 unique values
0 missing
P_VSA_p_2numeric78 unique values
0 missing
MATS1enumeric132 unique values
0 missing
Eta_Bnumeric104 unique values
0 missing
MATS4snumeric184 unique values
0 missing
X5Anumeric31 unique values
0 missing
TPSA.NO.numeric74 unique values
0 missing
CATS2D_07_DLnumeric9 unique values
0 missing
MATS8mnumeric205 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
266
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
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
0.11
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
0.51
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
8.92
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.11
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
0.27
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
-0.3
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.26
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.57
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.96
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
4.16
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
0.35
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.28
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.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
8.79
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.13
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
104.7
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
0.63
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
98.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
2.48
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.68
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.03
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.02
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
43.98
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.88
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.6
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-CHEMBL2496
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2496
0 runs - estimation_procedure: 50 times Clustering
Define a new task